MiMeDB: Showing metabocard for 7Î²-schinalactone C (MMDBc0025758)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:29:14 UTC

Update Date

2022-08-31 06:50:56 UTC

Metabolite ID

MMDBc0025758

Metabolite Identification

Common Name

7Î²-schinalactone C

Description

7beta-schinalactone C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 7beta-schinalactone C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117292D          

 42 46  0  0  1  0            999 V2000
    7.6990    2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    3.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312    3.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748    2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    2.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0217    1.8602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1617   -0.1791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2264    2.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7523    0.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3093    2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    1.7378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0701    0.9240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8880    0.8698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6606    1.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7986   -0.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    3.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    2.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    2.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    1.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -0.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    3.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    0.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  7  2  0  0  0  0
 18  2  1  6  0  0  0
 19  9  1  0  0  0  0
 19 18  1  1  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21 18  1  6  0  0  0
 22 15  1  0  0  0  0
 23 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 22 26  1  1  0  0  0
 27  5  1  1  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  6  0  0  0
 28 11  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 12  1  6  0  0  0
 29 16  1  0  0  0  0
 29 22  1  0  0  0  0
 30 14  1  0  0  0  0
 30 16  1  1  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 20 31  1  1  0  0  0
 32 23  2  0  0  0  0
 33 23  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
 18 37  1  1  0  0  0
 19 38  1  6  0  0  0
 20 39  1  6  0  0  0
 21 40  1  1  0  0  0
 22 41  1  6  0  0  0
 42 24  1  0  0  0  0
M  END


  Mrv1652305152117292D          

 42 46  0  0  1  0            999 V2000
    7.6990    2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    3.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312    3.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748    2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    2.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0217    1.8602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1617   -0.1791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2264    2.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7523    0.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3093    2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    1.7378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0701    0.9240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8880    0.8698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6606    1.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7986   -0.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    3.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    2.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    2.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    1.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -0.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    3.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    0.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  7  2  0  0  0  0
 18  2  1  6  0  0  0
 19  9  1  0  0  0  0
 19 18  1  1  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21 18  1  6  0  0  0
 22 15  1  0  0  0  0
 23 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 22 26  1  1  0  0  0
 27  5  1  1  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  6  0  0  0
 28 11  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 12  1  6  0  0  0
 29 16  1  0  0  0  0
 29 22  1  0  0  0  0
 30 14  1  0  0  0  0
 30 16  1  1  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 20 31  1  1  0  0  0
 32 23  2  0  0  0  0
 33 23  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
 18 37  1  1  0  0  0
 19 38  1  6  0  0  0
 20 39  1  6  0  0  0
 21 40  1  1  0  0  0
 22 41  1  6  0  0  0
 42 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025758

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)([C@@]1([H])CC[C@@]2(C)C3([H])[C@@]([H])(O)C[C@@]([H])(C(C)(C)O)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@]1([H])CC=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-17-7-8-21(36-25(17)34)18(2)19-9-11-28(6)24-20(31)15-22(26(3,4)35)29(12-10-23(32)33)16-30(24,29)14-13-27(19,28)5/h7,18-22,24,31,35H,8-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21-,22-,24?,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
XVVIALHUFUMZHK-BUKIIMHLSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.692

> <EXACT_MASS>
502.329439201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.26117260302907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,4R,5R,8S,10S,12R,13R)-10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.145285637000001

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.665477507567168

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.679329532692081

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7787395518500526

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
137.2803

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4R,5R,8S,10S,12R,13R)-10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

> <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      14.372   5.111   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.389   6.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.578   1.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.502  -1.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.395   4.728   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.638   0.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.005   6.341   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.466   6.273   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.195   2.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.401   3.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.097   1.014   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.139   1.877   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.795   4.223   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.353   3.683   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.593  -0.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.911   3.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.833   5.043   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.218   4.839   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.507   3.472   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.035  -0.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.756   4.907   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.404   0.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.577   4.508   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.289   1.185   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.123   3.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.038  -0.435   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.984   3.244   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.731   1.725   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.658   1.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.100   2.164   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.224  -1.313   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.037   5.950   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.096   4.255   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.951   2.378   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.480  -0.976   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.584   3.608   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       6.679   4.771   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.047   3.460   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.782  -1.853   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.928   6.205   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.215   1.084   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.846   0.645   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   17                                                       
CONECT    8    7   21                                                       
CONECT    9   11   19                                                       
CONECT   10   12   23                                                       
CONECT   11    9   28                                                       
CONECT   12   10   29                                                       
CONECT   13   14   27                                                       
CONECT   14   13   30                                                       
CONECT   15   20   22                                                       
CONECT   16   29   30                                                       
CONECT   17    1    7   25                                                  
CONECT   18    2   19   21   37                                             
CONECT   19    9   18   27   38                                             
CONECT   20   15   24   31   39                                             
CONECT   21    8   18   36   40                                             
CONECT   22   15   26   29   41                                             
CONECT   23   10   32   33                                                  
CONECT   24   20   28   30   42                                             
CONECT   25   17   34   36                                                  
CONECT   26    3    4   22   35                                             
CONECT   27    5   13   19   28                                             
CONECT   28    6   11   24   27                                             
CONECT   29   12   16   22   30                                             
CONECT   30   14   16   24   29                                             
CONECT   31   20                                                            
CONECT   32   23                                                            
CONECT   33   23                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   21   25                                                       
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   24                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

Synonyms

Value	Source
7b-Schinalactone C	Generator
7Β-schinalactone C	Generator

Molecular Formula

C₃₀H₄₆O₆

Average Mass

502.692

Monoisotopic Mass

502.329439201

IUPAC Name

3-[(1S,4R,5R,8S,10S,12R,13R)-10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

Traditional Name

3-[(1S,4R,5R,8S,10S,12R,13R)-10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)([C@@]1([H])CC[C@@]2(C)C3([H])[C@@]([H])(O)C[C@@]([H])(C(C)(C)O)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@]1([H])CC=C(C)C(=O)O1

InChI Identifier

InChI=1S/C30H46O6/c1-17-7-8-21(36-25(17)34)18(2)19-9-11-28(6)24-20(31)15-22(26(3,4)35)29(12-10-23(32)33)16-30(24,29)14-13-27(19,28)5/h7,18-22,24,31,35H,8-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21-,22-,24?,27+,28-,29+,30-/m0/s1

InChI Key

XVVIALHUFUMZHK-BUKIIMHLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Carbocyclic fatty acid
Hydroxy fatty acid
Dihydropyranone
Fatty acyl
Pyran
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	0.0041 g/L	ALOGPS
logP	4.22	ALOGPS
logP	4.15	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.28 m³·mol⁻¹	ChemAxon
Polarizability	57.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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	2	Human feces; Human sputum; Human	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682384

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 7Î²-schinalactone C (MMDBc0025758)

MOL for #<Metabolite:0x00007fecd3aceeb0>

3D MOL for #<Metabolite:0x00007fecd3aceeb0>

3D SDF for #<Metabolite:0x00007fecd3aceeb0>

3D-SDF for #<Metabolite:0x00007fecd3aceeb0>

PDB for #<Metabolite:0x00007fecd3aceeb0>

3D PDB for #<Metabolite:0x00007fecd3aceeb0>

SMILES for #<Metabolite:0x00007fecd3aceeb0>

INCHI for #<Metabolite:0x00007fecd3aceeb0>

Structure for #<Metabolite:0x00007fecd3aceeb0>

3D Structure for #<Metabolite:0x00007fecd3aceeb0>