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Oleandrigenin

PubChem CID: 9802865

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Compound Synonyms Oleandrigenin, Oleandrisenin, 16-Acetylgitoxigenin, Gitoxigenin 16-acetate, 16-O-acetylgitoxigenin, Gitoxigenine 16-acetate, 465-15-6, GQ25UYW4QV, CHEBI:63508, 3beta,14,16beta-Trihydroxy-5-betacard-20(22)-enolide 16-acetate, EINECS 207-359-4, UNII-GQ25UYW4QV, NSC 148790, NSC-148790, (3beta,5beta,16beta)-16-acetoxy-3,14-dihydroxycard-20(22)-enolide, 16beta-acetoxy-3beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide, Card-20(22)-enolide, 16-(acetyloxy)-3,14-dihydroxy-, (3-beta,5-beta,16-beta)-, 5-beta-CARD-20(22)-ENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, 16-ACETATE, Card-20(22)-enolide, 16-(acetyloxy)-3,14-dihydroxy-, (3beta,5beta,16beta)-, Oleandrigenin (Oleandrin), CHEMBL374839, SCHEMBL4905625, HY-N11690, AKOS032437983, CS-0695163, Q27132662, 3 alpha,14-dihydroxy-16 beta-acetoxy-5 beta,14 beta-card-20(22)-enolide, 5beta-CARD-20(22)-ENOLIDE, 3beta,14,16beta-TRIHYDROXY-, 16-ACETATE, (3.BETA.,5.BETA.,16.BETA.)-16-(ACETYLOXY)-3,14-DIHYDROXYCARD-20(22)-ENOLIDE, (3beta,5beta,16beta)-16-(ACETYLOXY)-3,14-DIHYDROXYCARD-20(22)-ENOLIDE, 5.BETA.-CARD-20(22)-ENOLIDE, 3.BETA.,14,16.BETA.-TRIHYDROXY-, 16-ACETATE, Card-20(22)-enolide, 16-(acetyloxy)-3,14-dihydroxy-, (3.beta.,5.beta.,16.beta.)-, [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate, 207-359-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C
Heavy Atom Count 31.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 821.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id Q16236, P83916, Q9UNA4, P84022, Q8IUX4, O75496, Q99700, P43220, P63092, Q9NUW8, O75874, n.a., F1ST41
Iupac Name [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.9
Gsk 4 400 Rule False
Molecular Formula C25H36O6
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1
Prediction Swissadme 1.0
Inchi Key IWCNCUVTGOMGKG-YOVVEKLRSA-N
Silicos It Class Soluble
Fcsp3 0.84
Logs -4.129
Rotatable Bond Count 3.0
Logd 3.349
Synonyms oleandrigenin
Esol Class Soluble
Functional Groups CC(=O)OC, CC1=CC(=O)OC1, CO
Compound Name Oleandrigenin
Prediction Hob Swissadme 1.0
Exact Mass 432.251
Formal Charge 0.0
Monoisotopic Mass 432.251
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 432.5
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
Esol -3.5397534000000017
Inchi InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1
Smiles CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids