Oleagenin
PubChem CID: 101967000
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| Compound Synonyms | Oleagenin, NS00093762 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC34CCC5CCCCC5C3CCC2C4C)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@]C6=O))C)[C@H]CC8))C=CC=O)OC5))))))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CC(C2CCC34CCC5CCCCC5C3CCC2C4O)CO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(1S,4R,6S,9S,10R,13R,14R)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H32O4 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC34CCC5CCCCC5C3CCC2C4=O)CO1 |
| Inchi Key | WLKITKZNBMSWFH-PWJYONHCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | oleagenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)OC1, CO |
| Compound Name | Oleagenin |
| Exact Mass | 372.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| 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/C23H32O4/c1-21-7-4-16(24)12-15(21)3-9-23-10-5-17(14-11-19(25)27-13-14)22(2,20(23)26)8-6-18(21)23/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,21+,22-,23+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1CC[C@]34[C@@H]2CC[C@@](C3=O)([C@H](CC4)C5=CC(=O)OC5)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20686265