Vepinin
PubChem CID: 185552
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| Compound Synonyms | Vepinin, 24021-78-1, 24-Norchola-1,20,22-trien-3-one, 6-(acetyloxy)-7,15:21,23-diepoxy-4,4,8-trimethyl-, (5alpha,6alpha,7alpha,13alpha,15beta,17alpha)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC1CC3CC(C4CCCC4)C4CCC2C1C34 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@H][C@@H]OCCC5C)[C@@H][C@@][C@@H]9CC)C)C=O)C=C6)))))C))CC[C@]6[C@@H]C9)cccoc5))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC1OC3CC(C4CCOC4)C4CCC2C1C34 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3R,8R,9R,12S,13R,15S)-13-(furan-3-yl)-4,4,8,12,17-pentamethyl-5-oxo-18-oxapentacyclo[13.2.1.03,8.09,17.012,16]octadec-6-en-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(C1)CC1OC3CC(c4ccoc4)C4CCC2C1C34 |
| Inchi Key | JHEAMHIBUPEMCC-JANGTUOISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | vepinin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, COC, coc |
| Compound Name | Vepinin |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H36O5/c1-15(29)32-21-23-25(2,3)20(30)8-11-27(23,5)19-7-10-26(4)17(16-9-12-31-14-16)13-18-22(26)28(19,6)24(21)33-18/h8-9,11-12,14,17-19,21-24H,7,10,13H2,1-6H3/t17-,18-,19+,21+,22?,23-,24-,26-,27+,28?/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@](C=CC(=O)C2(C)C)([C@H]3CC[C@]4([C@@H](C[C@H]5C4C3([C@H]1O5)C)C6=COC=C6)C)C |
| 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:9770972795006; ISBN:9788172360481