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Oleanderolide

PubChem CID: 11113483

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Compound Synonyms oleanderolide, (1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one, (1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosan-23-one, CHEMBL498230, 3beta,12alpha-Dihydroxyolean-28,13beta-olide
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23
Np Classifier Class Oleanane triterpenoids
Deep Smiles O[C@H]C[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@]%10[C@][C@]%14OC=O)[C@][C@H]5CCC)C)CC6)))))CC7))))))C))C)))))C)C))O
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 925.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id n.a., P18031, P11388, P11387
Iupac Name (1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.4
Gsk 4 400 Rule False
Molecular Formula C30H48O4
Scaffold Graph Node Bond Level O=C1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23
Prediction Swissadme 0.0
Inchi Key CXELEGXSGVFEND-NVTHVPAHSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9666666666666668
Logs -5.002
Rotatable Bond Count 0.0
Logd 4.663
Synonyms 3beta12alpha-dihydroxyoleanan-2813beta-olide
Esol Class Poorly soluble
Functional Groups CO, COC(C)=O
Compound Name Oleanderolide
Prediction Hob Swissadme 0.0
Exact Mass 472.355
Formal Charge 0.0
Monoisotopic Mass 472.355
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 472.7
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
Esol -6.821702000000002
Inchi InChI=1S/C30H48O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33/h18-22,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,26-,27+,28-,29-,30+/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]([C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)O)C)(C)C)O
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Triterpenoids