(4aR,4bR,10aR)-7-Isopropyl-1,1,4a-trimethyl-3,4,4a,4b,5,6,10,10a-octahydrophenanthren-2(1H)-one
PubChem CID: 91741017
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Abieta-7,13-dien-3-one, BOPYLVIBVAFZAH-ABSDTBQOSA-N, Podocarpa-7,13-dien-3-one, 13-isopropyl-, (4aR,4bR,10aR)-7-Isopropyl-1,1,4a-trimethyl-3,4,4a,4b,5,6,10,10a-octahydrophenanthren-2(1H)-one, 2(1H)-Phenanthrenone, 3,4,4a,4b,5,6,10,10a-octahydro-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aR,4bR,10aR)-, 2(1H)-Phenanthrenone, 3,4,4a,4b,5,6,10,10a-octahydro-1,1,4a-trimethyl-7-(1-methylethyl)-, [4aR-(4a?,4b?,10a?)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3CCCCC32)C1 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CCC=CC=CC[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6C)C))))))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3CCCCC32)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CC=C3C=CCCC32)C1 |
| Inchi Key | BOPYLVIBVAFZAH-ABSDTBQOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | abieta-7,13-dien-3-one, abieta-7,13-diene-3-one |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C=C(C)C |
| Compound Name | (4aR,4bR,10aR)-7-Isopropyl-1,1,4a-trimethyl-3,4,4a,4b,5,6,10,10a-octahydrophenanthren-2(1H)-one |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,12-13,16-17H,6,8-11H2,1-5H3/t16-,17-,20+/m0/s1 |
| Smiles | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC(=O)C3(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 Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699152 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700954 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Pseudosabina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700954 - 4. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275