9alpha-Hydroxy-8,13-epoxy-labd-14-EN-11-one
PubChem CID: 14219437
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| Compound Synonyms | 72963-78-1, 9ALPHA-HYDROXY-8,13-EPOXY-LABD-14-EN-11-ONE, (3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one, SCHEMBL16056250, DTXSID10557530, 9alpha-Hydroxy-8,13-epoxy-labd-14-en-11-one from Coleus forskohlii, >=98%, (3R,4aR,6aS,10aS,10bS)-3-Ethenyl-10b-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@][C@@]O6)C)CC[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 | 553.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O3 |
| Scaffold Graph Node Bond Level | O=C1CCOC2CCC3CCCCC3C12 |
| Inchi Key | NDROUXDZPPPVIM-UPWFSPPHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | coleol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(C)=O, CO, COC |
| Compound Name | 9alpha-Hydroxy-8,13-epoxy-labd-14-EN-11-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O3/c1-7-17(4)13-15(21)20(22)18(5)11-8-10-16(2,3)14(18)9-12-19(20,6)23-17/h7,14,22H,1,8-13H2,2-6H3/t14-,17-,18-,19+,20-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@]2(C(=O)C[C@](O3)(C)C=C)O)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:9788172361792