[(2S,2'S,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate
PubChem CID: 71676379
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | AKOS016034794 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CCC3C2C(C)CC2(CC2)C3C)C1 |
| Np Classifier Class | Cycloabietane diterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@@H]O)C=C[C@@][C@@H]6CC)C)C=O)CC6)))))C))C=O)[C@@H][C@]C6=O))C[C@@H]3C))))OC=O)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2C(O)CC2(CC2)C3O)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,2'S,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O8 |
| Scaffold Graph Node Bond Level | O=C1CCC2C3=C(CCC2C1)C(=O)C1(CC1)CC3=O |
| Inchi Key | FYXQEJOBAKCJST-IKWYWTGGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | barbatusin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC1=C(C)C(=O)CCC1=O, CO |
| Compound Name | [(2S,2'S,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| 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/C24H30O8/c1-10-9-24(10)20(30)14-15(17(29)21(24)32-12(3)26)23(6)8-7-13(27)22(4,5)19(23)18(16(14)28)31-11(2)25/h10,16,18-19,21,28H,7-9H2,1-6H3/t10-,16-,18+,19-,21-,23+,24+/m0/s1 |
| Smiles | C[C@H]1C[C@@]12[C@H](C(=O)C3=C(C2=O)[C@@H]([C@H]([C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)O)OC(=O)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 - 2. Outgoing r'ship
FOUND_INto/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279