(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
PubChem CID: 14219443
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| Compound Synonyms | 121817-29-6, (3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one, 6beta-Hydroxy-4-deoxycoleol, SCHEMBL17474829, DTXSID90557533, 1H-Naphtho[2,1-b]pyran-1-one,3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-,(3R,4aR,6R,6aS,10aS,10bR)-, 6beta-Hydroxy-8,13-epoxy-labd-14-en-11-one from Coleus forskohlii, >=98% (TLC), (3R,4aR,6R,6aS,10aS,10bR)-3-Ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyldodecahydro-1H-naphtho[2,1-b]pyran-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| 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[C@H][C@@H][C@]6C)CCCC6C)C)))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCOC2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O3 |
| Scaffold Graph Node Bond Level | O=C1CCOC2CCC3CCCCC3C12 |
| Inchi Key | QSBSWAUSLLQUDV-FCZHJMSUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 6beta-hydroxy-8,13-epoxy-labd-14-en-11-one |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(C)=O, CO, COC |
| Compound Name | (3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O3/c1-7-18(4)11-13(21)16-19(5)10-8-9-17(2,3)15(19)14(22)12-20(16,6)23-18/h7,14-16,22H,1,8-12H2,2-6H3/t14-,15+,16-,18+,19+,20-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1[C@@H](C[C@@]3([C@@H]2C(=O)C[C@](O3)(C)C=C)C)O)(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 Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279