This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Bufogenin B

PubChem CID: 12358889

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Bufogenin B, Desacetylbufotalin, 465-19-0, DEACETYLBUFOTALIN, 0V5L6RJ023, 5-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one, 16-beta-Hydroxybufalin, UNII-0V5L6RJ023, BUFOGENIN B [MI], CHEMBL463065, SCHEMBL1484105, 16.BETA.-HYDROXYBUFALIN, DTXSID00493913, 3-beta,14,16-beta-Trihydroxy-5-beta-bufa-20,22-dienolide, FD65682, AO-774/41465477, Q27237290, (3beta,5beta,16beta)-3,14,16-Trihydroxybufa-20,22-dienolide, 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, Bufa-20,22-dienolide, 3,14,16-trihydroxy-, (3-beta,5-beta,16-beta)-, (3.BETA.,5.BETA.,16.BETA.)-3,14,16-TRIHYDROXYBUFA-20,22-DIENOLIDE, 3.BETA.,14,16.BETA.-TRIHYDROXY-5.BETA.,14.BETA.-BUFA-20,22-DIENOLIDE, BUFA-20,22-DIENOLIDE, 3,14,16-TRIHYDROXY-, (3.BETA.,5.BETA.,16.BETA.)-, 119222-84-3
Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 773.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name 5-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Prediction Hob 1.0
Xlogp 2.2
Molecular Formula C24H34O5
Prediction Swissadme 1.0
Inchi Key MWFCMSURKYLINK-QDLCSJEJSA-N
Fcsp3 0.7916666666666666
Logs -4.112
Rotatable Bond Count 1.0
Logd 3.092
Compound Name Bufogenin B
Prediction Hob Swissadme 1.0
Exact Mass 402.241
Formal Charge 0.0
Monoisotopic Mass 402.241
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 402.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -1.9880956482758625
Inchi InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19+,21+,22+,23-,24+/m1/s1
Smiles C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=COC(=O)C=C5)O)O)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0