D9,11-Nimolinone
PubChem CID: 56841069
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| Compound Synonyms | D9,11-Nimolinone, Lanosta-7,9(11),24-trien-21-oic acid, 23-hydroxy-3-oxo-, gamma-lactone, (13alpha,14beta,17alpha,20S,23R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCCC4C)CCC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | C=C[C@@H]OC=O)[C@@H]C5)[C@@H]CC[C@][C@@]5C)CC=CC6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCOC4O)CCC32)C1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R)-5-ethenyl-3-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C3=CCC4C(CCC4C4CCOC4=O)C3=CCC2C1 |
| Inchi Key | KRAQKZUFCRVPBI-ILLKSBLKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nimolinone |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(=O)OC, CC(C)=O, CC=C(C)C(C)=CC |
| Compound Name | D9,11-Nimolinone |
| Exact Mass | 422.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 422.6 |
| 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/C28H38O3/c1-7-17-16-18(24(30)31-17)19-10-14-28(6)21-8-9-22-25(2,3)23(29)12-13-26(22,4)20(21)11-15-27(19,28)5/h7-8,11,17-19,22H,1,9-10,12-16H2,2-6H3/t17-,18-,19-,22-,26+,27-,28+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC=C3C2=CC[C@@]4([C@@]3(CC[C@H]4[C@@H]5C[C@@H](OC5=O)C=C)C)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818