Nimocinol
PubChem CID: 178770
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| Compound Synonyms | Nimocinol, 95260-96-1, [(5R,6R,7S,9R,10R,13S,17R)-17-(furan-3-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate, NIMONOL, (+)-Nimocinol, ((5R,6R,7S,9R,10R,13S,17R)-17-(furan-3-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-7-yl) acetate, DTXSID20915046, 17-(Furan-3-yl)-6-hydroxy-4,4,8-trimethyl-3-oxoandrosta-1,14-dien-7-yl acetate, 7 alpha-acetyl-17 alpha-(3-furyl)-6 alpha-hydroxy-4 alpha,4 beta,8 beta-trimethyl-5 alpha,18 alpha-androsta-1,14-dien-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@@H][C@H]O)[C@@H][C@][C@@H]C6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(5R,6R,7S,9R,10R,13S,17R)-17-(furan-3-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1 |
| Inchi Key | GDMYRVKWBYREMU-SAGQAIRCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | nimocinol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC=C(C)C, CO, coc |
| Compound Name | Nimocinol |
| Exact Mass | 452.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.6 |
| 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/C28H36O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10-11,13-15,18,20,22-24,31H,7,9,12H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28?/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3C1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788171360536