Isonimocinolide
PubChem CID: 184310
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| Compound Synonyms | Isonimocinolide, 104494-23-7, (+)-Isonimocinolide, DTXSID40909003, 7-(Acetyloxy)-6,21-dihydroxy-4,4,8-trimethyl-3-oxocarda-1,14,20(22)-trienolide, Carda-1,14,20(22)-trienolide, 7-(acetyloxy)-6,20-dihydroxy-4,4,8-trimethyl-3-oxo-, (5alpha,6alpha,7alpha,13alpha,17alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCC(C)C4)CCC23)C1 |
| Np Classifier Class | Apotirucallane triterpenoids, Limonoids |
| Deep Smiles | CC=O)O[C@@H][C@H]O)[C@@H][C@][C@@H]C6C)C=CC[C@H][C@]5C)CC9)))C=CC=O)OC5O))))))))))))C)C=CC=O)C6C)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4COC(O)C4)CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(5R,6R,7S,9R,10R,13S,17R)-6-hydroxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-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 | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CCC(C5=CC(=O)OC5)C4CCC32)C1 |
| Inchi Key | UFRCPJTWTQCCQS-MESDDMLDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | isonimocinolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC1=CC(=O)OC1O, CC=C(C)C, CO |
| Compound Name | Isonimocinolide |
| Exact Mass | 484.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H36O7/c1-14(29)34-23-21(32)22-25(2,3)19(30)10-12-27(22,5)18-9-11-26(4)16(7-8-17(26)28(18,23)6)15-13-20(31)35-24(15)33/h8,10,12-13,16,18,21-24,32-33H,7,9,11H2,1-6H3/t16-,18+,21+,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=CC(=O)OC5O)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:9788171360536; ISBN:9788172360818