(2S,3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,4,10-trihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
PubChem CID: 20056078
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@][C@H][C@H]6O))O))C)C=O)O)))))C)))))))))C)))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,4,10-trihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O6 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMXZPWSPJAWQIP-LEXWSDAQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.715 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.141 |
| Synonyms | kudzusapogenol b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | (2S,3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,4,10-trihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.018689600000002 |
| Inchi | InChI=1S/C30H48O6/c1-25-13-14-29(5)17(18(25)15-27(3,24(35)36)23(34)22(25)33)7-8-20-26(2)11-10-21(32)28(4,16-31)19(26)9-12-30(20,29)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21-,22+,23-,25+,26-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]([C@H]([C@H]5O)O)(C)C(=O)O)C)C)C)(C)CO)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8904828