[(2R,3R,4bR,8R,8aR,9S)-9-hydroxy-2,3-dimethyl-3-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,4,4a,4b,5,6,7,9,10,10a-decahydro-1H-phenanthrene-8,2'-oxirane]-8a-yl]methyl acetate
PubChem CID: 481707
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| Compound Synonyms | [(2R,3R,4bR,8R,8aR,9S)-9-hydroxy-2,3-dimethyl-3-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,4,4a,4b,5,6,7,9,10,10a-decahydro-1H-phenanthrene-8,2'-oxirane]-8a-yl]methyl acetate, {(10S,11S,9R,15R,16R)-11-Hydroxy-15,16-dimethyl-16-[2-(5-oxo(3-2-hydrofuryl))ethyl]spiro[oxirane-3,6'-tricyclo[8.4.0.0<2,7>]tetradecane]-10-yl}methyl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCC3CCC4C(CCCC45CC5)C3C2)C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CC=O)OC[C@@][C@@H]O)CCC[C@H]6CCC[C@]%10CO3)))))))C[C@@][C@@H]C6)C))C)CCC=CC=O)OC5 |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CC(CCC2CCC3CCC4C(CCCC45CO5)C3C2)CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,4bR,8R,8aR,9S)-9-hydroxy-2,3-dimethyl-3-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,4,4a,4b,5,6,7,9,10,10a-decahydro-1H-phenanthrene-8,2'-oxirane]-8a-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O6 |
| Scaffold Graph Node Bond Level | O=C1C=C(CCC2CCC3CCC4C(CCCC45CO5)C3C2)CO1 |
| Inchi Key | PNWZOPZSXKKETE-XIUSWLETSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | ajugarin-i |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC(C)=O, C[C@@]1(C)CO1 |
| Compound Name | [(2R,3R,4bR,8R,8aR,9S)-9-hydroxy-2,3-dimethyl-3-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,4,4a,4b,5,6,7,9,10,10a-decahydro-1H-phenanthrene-8,2'-oxirane]-8a-yl]methyl acetate |
| Exact Mass | 446.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 446.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H38O6/c1-16-9-19-11-22(28)26(15-31-17(2)27)21(5-4-7-25(26)14-32-25)20(19)12-24(16,3)8-6-18-10-23(29)30-13-18/h10,16,19-22,28H,4-9,11-15H2,1-3H3/t16-,19?,20?,21-,22+,24-,25+,26+/m1/s1 |
| Smiles | C[C@@H]1CC2C[C@@H]([C@@]3([C@@H](C2C[C@@]1(C)CCC4=CC(=O)OC4)CCC[C@]35CO5)COC(=O)C)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 Ajuga Parviflora (Plant) Rel Props:Reference:ISBN:9770972795006