MiMeDB: Showing metabocard for Pestalotiopin B (MMDBc0004837)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:40:45 UTC

Update Date

2022-08-31 06:23:05 UTC

Metabolite ID

MMDBc0004837

Metabolite Identification

Common Name

Pestalotiopin B

Description

Pestalotiopin B belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on Pestalotiopin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100402D          

 44 46  0  0  1  0            999 V2000
    1.6033   -9.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   -8.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148  -11.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576   -9.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945   -6.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0549  -10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -8.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -8.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346  -10.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646   -9.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5070   -7.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134   -6.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -7.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0549   -8.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5950   -9.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -7.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448  -10.2216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9599   -9.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544   -6.9475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6540   -7.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1351   -9.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148   -8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650   -8.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443   -6.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1996   -8.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7848   -9.5980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5230   -7.8530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9357   -7.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   -6.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   -8.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844   -8.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346   -7.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -6.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9747   -9.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844   -6.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -7.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -7.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  2  0  0  0  0
 21  3  1  1  0  0  0
 21 12  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  6  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 17  1  0  0  0  0
 27 17  2  0  0  0  0
 27 25  1  0  0  0  0
 28 13  1  0  0  0  0
 28 26  2  0  0  0  0
 29 20  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32  6  1  6  0  0  0
 32 18  1  0  0  0  0
 32 21  1  0  0  0  0
 32 26  1  0  0  0  0
 33 14  1  0  0  0  0
 33 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 15  1  0  0  0  0
 35 19  1  0  0  0  0
 29 36  1  1  0  0  0
 37 30  2  0  0  0  0
 38 31  2  0  0  0  0
 39 28  1  0  0  0  0
 39 31  1  0  0  0  0
 40 16  1  0  0  0  0
 21 41  1  1  0  0  0
 23 42  1  1  0  0  0
 43 24  1  0  0  0  0
 29 44  1  1  0  0  0
M  END


  Mrv1652305152100402D          

 44 46  0  0  1  0            999 V2000
    1.6033   -9.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   -8.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148  -11.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576   -9.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945   -6.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0549  -10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -8.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -8.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346  -10.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646   -9.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5070   -7.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134   -6.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -7.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0549   -8.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5950   -9.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -7.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448  -10.2216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9599   -9.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544   -6.9475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6540   -7.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1351   -9.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148   -8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650   -8.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443   -6.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1996   -8.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7848   -9.5980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5230   -7.8530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9357   -7.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   -6.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   -8.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844   -8.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346   -7.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -6.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9747   -9.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844   -6.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -7.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -7.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  2  0  0  0  0
 21  3  1  1  0  0  0
 21 12  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  6  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 17  1  0  0  0  0
 27 17  2  0  0  0  0
 27 25  1  0  0  0  0
 28 13  1  0  0  0  0
 28 26  2  0  0  0  0
 29 20  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32  6  1  6  0  0  0
 32 18  1  0  0  0  0
 32 21  1  0  0  0  0
 32 26  1  0  0  0  0
 33 14  1  0  0  0  0
 33 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 15  1  0  0  0  0
 35 19  1  0  0  0  0
 29 36  1  1  0  0  0
 37 30  2  0  0  0  0
 38 31  2  0  0  0  0
 39 28  1  0  0  0  0
 39 31  1  0  0  0  0
 40 16  1  0  0  0  0
 21 41  1  1  0  0  0
 23 42  1  1  0  0  0
 43 24  1  0  0  0  0
 29 44  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004837

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\C)[C@]([H])(O)[C@]([H])(C)C(=O)OC1=C2C=C3N(CCO)C(=O)C(C)=C3C[C@@]2(C)[C@]([H])(C)CC1)C([H])(CO)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H49NO6/c1-7-8-9-10-11-24(19-35)16-20(2)29(36)23(5)31(38)39-28-13-12-21(3)32(6)18-25-22(4)30(37)33(14-15-34)27(25)17-26(28)32/h16-17,21,23-24,29,34-36H,7-15,18-19H2,1-6H3/b20-16+/t21-,23+,24?,29+,32+/m1/s1

> <INCHI_KEY>
CCZAVWILUKHBRC-GRJCJMFWSA-N

> <FORMULA>
C32H49NO6

> <MOLECULAR_WEIGHT>
543.745

> <EXACT_MASS>
543.355988302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.33496822798749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5R)-1-(2-hydroxyethyl)-3,4a,5-trimethyl-2-oxo-1H,2H,4H,4aH,5H,6H,7H-cyclohexa[f]indol-8-yl (2S,3R,4E)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
3.5787696650000003

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.574540283474246

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.100182262308177

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5293530303161522

> <JCHEM_POLAR_SURFACE_AREA>
107.3

> <JCHEM_REFRACTIVITY>
157.59960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R)-1-(2-hydroxyethyl)-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H-cyclohexa[f]indol-8-yl (2S,3R,4E)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate

> <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       2.993 -17.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.579 -15.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.628 -20.535   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.121 -18.242   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.603 -11.805   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.636 -19.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.513 -16.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.521 -15.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.034 -15.588   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.042 -14.424   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.611 -18.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.107 -17.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.346 -13.119   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.665 -12.324   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.562 -13.551   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.636 -15.297   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.644 -18.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.058 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.075 -13.842   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.124 -19.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.192 -17.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.595 -12.969   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.554 -14.715   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.652 -17.043   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.628 -16.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.148 -15.588   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.115 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.083 -12.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.639 -15.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.099 -14.424   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.132 -17.916   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      23.376 -14.659   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      26.013 -13.068   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.050 -17.334   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.579 -11.222   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      26.095 -15.036   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      15.091 -15.588   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.611 -14.715   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      11.058 -12.096   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      18.619 -17.625   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      15.091 -11.513   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.050 -13.260   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      14.587 -14.133   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   32                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   24                                                       
CONECT   12   13   21                                                       
CONECT   13   12   28                                                       
CONECT   14   15   33                                                       
CONECT   15   14   34                                                       
CONECT   16   20   24   40                                                  
CONECT   17   26   27                                                       
CONECT   18   25   32                                                       
CONECT   19   24   35                                                       
CONECT   20    2   16   29                                                  
CONECT   21    3   12   32   41                                             
CONECT   22    4   25   30                                                  
CONECT   23    5   29   31   42                                             
CONECT   24   11   16   19   43                                             
CONECT   25   18   22   27                                                  
CONECT   26   17   28   32                                                  
CONECT   27   17   25   33                                                  
CONECT   28   13   26   39                                                  
CONECT   29   20   23   36   44                                             
CONECT   30   22   33   37                                                  
CONECT   31   23   38   39                                                  
CONECT   32    6   18   21   26                                             
CONECT   33   14   27   30                                                  
CONECT   34   15                                                            
CONECT   35   19                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39   28   31                                                       
CONECT   40   16                                                            
CONECT   41   21                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   29                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₄₉NO₆

Average Mass

543.745

Monoisotopic Mass

543.355988302

IUPAC Name

(4aS,5R)-1-(2-hydroxyethyl)-3,4a,5-trimethyl-2-oxo-1H,2H,4H,4aH,5H,6H,7H-cyclohexa[f]indol-8-yl (2S,3R,4E)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate

Traditional Name

(4aS,5R)-1-(2-hydroxyethyl)-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H-cyclohexa[f]indol-8-yl (2S,3R,4E)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C)[C@]([H])(O)[C@]([H])(C)C(=O)OC1=C2C=C3N(CCO)C(=O)C(C)=C3C[C@@]2(C)[C@]([H])(C)CC1)C([H])(CO)CCCCCC

InChI Identifier

InChI=1S/C32H49NO6/c1-7-8-9-10-11-24(19-35)16-20(2)29(36)23(5)31(38)39-28-13-12-21(3)32(6)18-25-22(4)30(37)33(14-15-34)27(25)17-26(28)32/h16-17,21,23-24,29,34-36H,7-15,18-19H2,1-6H3/b20-16+/t21-,23+,24?,29+,32+/m1/s1

InChI Key

CCZAVWILUKHBRC-GRJCJMFWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Tertiary carboxylic acid amide
Pyrroline
Enol ester
Secondary alcohol
Lactam
Carboxylic acid ester
Carboxamide group
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0075 g/L	ALOGPS
logP	4.86	ALOGPS
logP	3.58	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.1	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	157.6 m³·mol⁻¹	ChemAxon
Polarizability	64.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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

78440846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101965307

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 Pestalotiopin B (MMDBc0004837)

MOL for #<Metabolite:0x00007f46d401a668>

3D MOL for #<Metabolite:0x00007f46d401a668>

3D SDF for #<Metabolite:0x00007f46d401a668>

3D-SDF for #<Metabolite:0x00007f46d401a668>

PDB for #<Metabolite:0x00007f46d401a668>

3D PDB for #<Metabolite:0x00007f46d401a668>

SMILES for #<Metabolite:0x00007f46d401a668>

INCHI for #<Metabolite:0x00007f46d401a668>

Structure for #<Metabolite:0x00007f46d401a668>

3D Structure for #<Metabolite:0x00007f46d401a668>