(1R,4aR,4bS,6R,7R,10aR)-6,7-dihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID: 101412155
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CC[C@]O)CC=CC[C@@H][C@][C@H]6C[C@H]%10O))))C)CCC[C@@]6C)C=O)O)))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4aR,4bS,6R,7R,10aR)-6,7-dihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O4 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCCCC2C1 |
| Inchi Key | VSIFYEMLGOJJIH-ZEEKQVTDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | leucasdin c |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | (1R,4aR,4bS,6R,7R,10aR)-6,7-dihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O4/c1-12(2)20(24)11-13-6-7-15-18(3,14(13)10-16(20)21)8-5-9-19(15,4)17(22)23/h6,12,14-16,21,24H,5,7-11H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+,20+/m0/s1 |
| Smiles | CC(C)[C@@]1(CC2=CC[C@@H]3[C@@]([C@H]2C[C@H]1O)(CCC[C@@]3(C)C(=O)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Leucas Cephalotes (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17015972