[(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
PubChem CID: 15601055
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC3CCCCC3C12 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC=O)[C@H][C@@]O6)C)[C@@H]O)[C@H][C@@H][C@]6C)CCCC6C)C)))))))OC=O)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCOC2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H34O5 |
| Scaffold Graph Node Bond Level | O=C1CCOC2CCC3CCCCC3C12 |
| Inchi Key | BHHYRGMRSFZNGV-SUCLLAFCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,9-dideoxycoleonol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(=O)OC, CC(C)=O, CO, COC |
| Compound Name | [(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(26-13(2)23)18(25)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2[C@](CCCC2(C)C)([C@H]3C(=O)C[C@](O[C@@]3([C@H]1O)C)(C)C=C)C |
| 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 Coleus Forskohlii (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279