(1R,4aS,8R,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID: 132553895
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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 | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=CCC)CCCC=CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O))))))))))[C@@H]6O |
| 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 | 565.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aS,8R,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-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 | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCCCC2C1 |
| Inchi Key | DKZUGBXOAOLWAX-OSIUHVRWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | calliphyllin |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(=O)O, CC=C(C)C, CO |
| Compound Name | (1R,4aS,8R,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| 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/C20H30O3/c1-5-18(2)12-9-14-13(16(18)21)7-8-15-19(14,3)10-6-11-20(15,4)17(22)23/h5,7,14-16,21H,1,6,8-12H2,2-4H3,(H,22,23)/t14?,15-,16-,18?,19-,20+/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC=C3C2CCC([C@H]3O)(C)C=C)(C)C(=O)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 Callicarpa Macrophylla (Plant) Rel Props:Reference:ISBN:9788171360536