Adynerigenine
PubChem CID: 15558417
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Adynerigenine, Adynerigenin, 6246-57-7, 3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one, Card-20(22)-enolide, 8,14-epoxy-3-hydroxy-, (3-beta,5-beta)-, AKOS040750154, NS00093760, 5-beta-CARD-20(22)-ENOLIDE, 8,14-EPOXY-3-beta-HYDROXY- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC34CC35CCC3CCCCC3C5CCC24)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@][C@]6O7)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC34OC35CCC3CCCCC3C5CCC24)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H32O4 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC34OC35CCC3CCCCC3C5CCC24)CO1 |
| Inchi Key | NPQJYTKOLRTWRO-BGKNSHFJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | adynerigenin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, C[C@@]1(C)O[C@]1(C)C |
| Compound Name | Adynerigenine |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H32O4/c1-20-7-4-16(24)12-15(20)3-9-22-18(20)6-8-21(2)17(5-10-23(21,22)27-22)14-11-19(25)26-13-14/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21-,22+,23-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1CC[C@]34[C@@H]2CC[C@]5([C@]3(O4)CC[C@@H]5C6=CC(=O)OC6)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:ISBN:9788172362461