(1R,4aS,7S,8S,10aR)-8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
PubChem CID: 76685109
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CC[C@@H]CCC=C[C@H]6O))CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O)))))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aS,7S,8S,10aR)-8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O3 |
| Scaffold Graph Node Bond Level | C1CCC2=C(C1)CCC1CCCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXGCIBIVJREBBY-OXFYLXMTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.85 |
| Logs | -3.664 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.154 |
| Synonyms | suaveolic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(C)=C(C)C, CO |
| Compound Name | (1R,4aS,7S,8S,10aR)-8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.989883000000001 |
| Inchi | InChI=1S/C20H32O3/c1-12(2)13-6-8-15-14(17(13)21)7-9-16-19(15,3)10-5-11-20(16,4)18(22)23/h12-13,16-17,21H,5-11H2,1-4H3,(H,22,23)/t13-,16+,17-,19+,20+/m0/s1 |
| Smiles | CC(C)[C@@H]1CCC2=C([C@H]1O)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C |
| Nring | 3.0 |
| 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 Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all