Nimbosone
PubChem CID: 177090
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| Compound Synonyms | Nimbosone, 19889-21-5, 1-[(4bS,8aS)-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone, DTXSID00173642, Ketone, 12-methoxypodocarpa-8,11,13-trien-13-yl methyl, Ethanone, 1-[(4bS,8aS)-4b,5,6,7,8,8a,9,10-octahydro-3-methoxy-4b,8,8-trimethyl-2-phenanthrenyl]-, DTXCID1096133, AKOS040753275 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | COcccccc6C=O)C))))CC[C@@H][C@]6C)CCCC6C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(4bS,8aS)-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1CCCCC21 |
| Inchi Key | CAMSIQFCDJQXMD-AZUAARDMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nimbosone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cOC |
| Compound Name | Nimbosone |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O2/c1-13(21)15-11-14-7-8-18-19(2,3)9-6-10-20(18,4)16(14)12-17(15)22-5/h11-12,18H,6-10H2,1-5H3/t18-,20+/m0/s1 |
| Smiles | CC(=O)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)OC |
| 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 Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776