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Beauwalloside

PubChem CID: 56841099

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Compound Synonyms Beauwalloside, 31087-94-2, Card-20(22)-enolide, 16-(acetyloxy)-3-((2,6-dideoxy-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3-beta,5-beta,16-beta)-, DTXSID601016478, ((3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-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, [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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, DTXCID101474667
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 121.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles CO[C@@H]C[C@H]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))))))O[C@H][C@@H]6O))C
Heavy Atom Count 41.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1080.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.4
Gsk 4 400 Rule False
Molecular Formula C32H48O9
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key JLPDBLFIVFSOCC-NHZSRKBRSA-N
Silicos It Class Soluble
Fcsp3 0.875
Rotatable Bond Count 6.0
Synonyms beauwalloside
Esol Class Soluble
Functional Groups CC(=O)OC, CC1=CC(=O)OC1, CO, COC, C[C@H](OC)OC
Compound Name Beauwalloside
Prediction Hob Swissadme 0.0
Exact Mass 576.33
Formal Charge 0.0
Monoisotopic Mass 576.33
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 576.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.750507400000002
Inchi InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24+,25-,27-,28-,29-,30-,31+,32-/m0/s1
Smiles C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids

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