(2R,3R,4R,4aR,6aR,6bS,8aR,11S,12R,12aS,14aR,14bR)-2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
PubChem CID: 101607226
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@]C)[C@H][C@@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@]C)O)CC6)))))C=O)O))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4R,4aR,6aR,6bS,8aR,11S,12R,12aS,14aR,14bR)-2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O7 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | ZMWXJWXIYVFLNS-BGONSWKCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cordepressic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | (2R,3R,4R,4aR,6aR,6bS,8aR,11S,12R,12aS,14aR,14bR)-2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Exact Mass | 518.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O7/c1-16-21-17-7-8-19-25(2)15-18(31)22(32)29(6,23(33)34)20(25)9-10-27(19,4)26(17,3)11-13-30(21,24(35)36)14-12-28(16,5)37/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36)/t16-,18-,19-,20-,21+,22+,25-,26-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC[C@]1(C)O)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)C(=O)O)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Depressus (Plant) Rel Props:Reference:ISBN:9788172362133