MiMeDB: Showing metabocard for Pestalofone D (MMDBc0008524)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:21:14 UTC

Update Date

2022-08-31 06:28:42 UTC

Metabolite ID

MMDBc0008524

Metabolite Identification

Common Name

Pestalofone D

Description

Pestalofone D belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on Pestalofone D.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103212D          

 47 51  0  0  1  0            999 V2000
    5.5979    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0054    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9228    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4431   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930   -2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9615    2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4323   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8738    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7433    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1769    2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0453   -0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6476   -1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5638    1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0892    0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499   -0.3978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4761   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5200    0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6915    0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7353    1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    1.2522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8354    0.0147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0345   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4078    1.2522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8354    0.8397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9177    1.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    1.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499   -1.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499   -1.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300   -0.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2061   -2.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0209    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    2.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    1.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    0.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  7  2  0  0  0  0
 17  3  1  0  0  0  0
 17 11  2  0  0  0  0
 18  8  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  2  0  0  0  0
 24 12  1  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  2  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32  4  1  1  0  0  0
 32  9  1  6  0  0  0
 32 15  1  0  0  0  0
 33 10  1  1  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 24 36  1  6  0  0  0
 37 27  2  0  0  0  0
 29 38  1  6  0  0  0
 39 31  2  0  0  0  0
 40  5  1  0  0  0  0
 40 19  1  0  0  0  0
 41  6  1  0  0  0  0
 41 31  1  0  0  0  0
 42 28  1  0  0  0  0
 42 32  1  0  0  0  0
 43 30  1  0  0  0  0
 43 33  1  0  0  0  0
 44  9  1  0  0  0  0
 24 45  1  1  0  0  0
 29 46  1  1  0  0  0
 30 47  1  1  0  0  0
M  END


  Mrv1652305152103212D          

 47 51  0  0  1  0            999 V2000
    5.5979    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0054    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9228    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4431   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930   -2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9615    2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4323   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8738    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7433    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1769    2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0453   -0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6476   -1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5638    1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0892    0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499   -0.3978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4761   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5200    0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6915    0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7353    1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    1.2522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8354    0.0147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0345   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4078    1.2522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8354    0.8397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9177    1.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    1.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499   -1.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499   -1.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300   -0.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2061   -2.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0209    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    2.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    1.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    0.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  7  2  0  0  0  0
 17  3  1  0  0  0  0
 17 11  2  0  0  0  0
 18  8  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  2  0  0  0  0
 24 12  1  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  2  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32  4  1  1  0  0  0
 32  9  1  6  0  0  0
 32 15  1  0  0  0  0
 33 10  1  1  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 24 36  1  6  0  0  0
 37 27  2  0  0  0  0
 29 38  1  6  0  0  0
 39 31  2  0  0  0  0
 40  5  1  0  0  0  0
 40 19  1  0  0  0  0
 41  6  1  0  0  0  0
 41 31  1  0  0  0  0
 42 28  1  0  0  0  0
 42 32  1  0  0  0  0
 43 30  1  0  0  0  0
 43 33  1  0  0  0  0
 44  9  1  0  0  0  0
 24 45  1  1  0  0  0
 29 46  1  1  0  0  0
 30 47  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008524

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(=C=C1C[C@]([H])(O)[C@]2([H])O[C@]2(CC=C(C)C)[C@]1([H])O)[C@]1(C)CC2=C(O1)C(C(=O)C1=C(C=C(OC)C=C1O)C(=O)OC)=C(O)C=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O10/c1-16(2)7-10-33-29(38)18(12-24(36)30(33)43-33)8-9-32(4)15-21-17(3)11-22(34)26(28(21)42-32)27(37)25-20(31(39)41-6)13-19(40-5)14-23(25)35/h7,9,11,13-14,24,29-30,34-36,38H,10,12,15H2,1-6H3/t8?,24-,29+,30-,32+,33+/m0/s1

> <INCHI_KEY>
IMEWWJOCRJGIRI-XBWSJEIJSA-N

> <FORMULA>
C33H36O10

> <MOLECULAR_WEIGHT>
592.641

> <EXACT_MASS>
592.230847359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.96879917927404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(2S)-2-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-6-hydroxy-2,4-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]-3-hydroxy-5-methoxybenzoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
5.455262148666668

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.614407537756919

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.722958511387964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2339688568663014

> <JCHEM_POLAR_SURFACE_AREA>
155.28

> <JCHEM_REFRACTIVITY>
159.4596

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(2S)-2-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-6-hydroxy-2,4-dimethyl-3H-1-benzofuran-7-carbonyl]-3-hydroxy-5-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      10.449   5.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.759   6.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.410   6.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.523   1.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.694  -0.778   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.507  -5.455   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.759   4.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.760   2.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.094   3.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.989   2.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.195   4.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.427   0.027   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.940  -2.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.764   0.173   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.054   3.744   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.989   5.569   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.730   4.614   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.427   1.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.085  -1.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.476  -1.887   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.586   3.583   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.515   2.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.300   0.649   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.093  -0.743   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.155  -0.381   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.371   1.601   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.691   0.095   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.906   2.077   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.093   2.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.759   0.027   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.331  -2.918   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.428   2.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.759   1.567   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      25.980   2.156   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      26.926   2.056   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.093  -2.283   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      22.546  -0.936   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.093   3.877   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      22.867  -2.442   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      29.549  -1.809   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      24.651  -4.424   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      20.572   1.307   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.426   0.797   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      18.094   4.647   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      12.759  -1.513   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      15.427   3.107   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      14.093   0.797   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   32                                                            
CONECT    5   40                                                            
CONECT    6   41                                                            
CONECT    7   10   16                                                       
CONECT    8    9   18                                                       
CONECT    9    8   32   44                                                  
CONECT   10    7   33                                                       
CONECT   11   17   22                                                       
CONECT   12   18   24                                                       
CONECT   13   19   20                                                       
CONECT   14   19   23                                                       
CONECT   15   21   32                                                       
CONECT   16    1    2    7                                                  
CONECT   17    3   11   21                                                  
CONECT   18    8   12   29                                                  
CONECT   19   13   14   40                                                  
CONECT   20   13   25   31                                                  
CONECT   21   15   17   28                                                  
CONECT   22   11   26   34                                                  
CONECT   23   14   25   35                                                  
CONECT   24   12   30   36   45                                             
CONECT   25   20   23   27                                                  
CONECT   26   22   27   28                                                  
CONECT   27   25   26   37                                                  
CONECT   28   21   26   42                                                  
CONECT   29   18   33   38   46                                             
CONECT   30   24   33   43   47                                             
CONECT   31   20   39   41                                                  
CONECT   32    4    9   15   42                                             
CONECT   33   10   29   30   43                                             
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   27                                                            
CONECT   38   29                                                            
CONECT   39   31                                                            
CONECT   40    5   19                                                       
CONECT   41    6   31                                                       
CONECT   42   28   32                                                       
CONECT   43   30   33                                                       
CONECT   44    9                                                            
CONECT   45   24                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

Synonyms

Not Available

Molecular Formula

C₃₃H₃₆O₁₀

Average Mass

592.641

Monoisotopic Mass

592.230847359

IUPAC Name

methyl 2-[(2S)-2-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-6-hydroxy-2,4-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]-3-hydroxy-5-methoxybenzoate

Traditional Name

methyl 2-[(2S)-2-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-6-hydroxy-2,4-dimethyl-3H-1-benzofuran-7-carbonyl]-3-hydroxy-5-methoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]C(=C=C1C[C@]([H])(O)[C@]2([H])O[C@]2(CC=C(C)C)[C@]1([H])O)[C@]1(C)CC2=C(O1)C(C(=O)C1=C(C=C(OC)C=C1O)C(=O)OC)=C(O)C=C2C

InChI Identifier

InChI=1S/C33H36O10/c1-16(2)7-10-33-29(38)18(12-24(36)30(33)43-33)8-9-32(4)15-21-17(3)11-22(34)26(28(21)42-32)27(37)25-20(31(39)41-6)13-19(40-5)14-23(25)35/h7,9,11,13-14,24,29-30,34-36,38H,10,12,15H2,1-6H3/t8?,24-,29+,30-,32+,33+/m0/s1

InChI Key

IMEWWJOCRJGIRI-XBWSJEIJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
M-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Coumaran
Phenoxy compound
Phenol ether
Benzoyl
Aryl ketone
Methoxybenzene
Anisole
Oxepane
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Methyl ester
Cyclic alcohol
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0062 g/L	ALOGPS
logP	3.4	ALOGPS
logP	5.46	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.72	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.46 m³·mol⁻¹	ChemAxon
Polarizability	62.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585333

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Pestalofone D (MMDBc0008524)

MOL for #<Metabolite:0x00007f470427c638>

3D MOL for #<Metabolite:0x00007f470427c638>

3D SDF for #<Metabolite:0x00007f470427c638>

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Structure for #<Metabolite:0x00007f470427c638>

3D Structure for #<Metabolite:0x00007f470427c638>