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Bufalin

PubChem CID: 9547215

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Compound Synonyms bufalin, 465-21-4, CHEBI:517248, UNII-U549S98QLW, U549S98QLW, 3,14-Dihydroxy-bufa-20,22-dienolide, 3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide, BUFALIN [MI], NSC 89595, BUFALIN [WHO-DD], 3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide, BRN 5141601, 5-((3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one, DTXSID90873563, NSC-89595, 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-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, 5beta-Bufa-20,22-dienolide, 3beta,14-dihydroxy-, 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,14-DIHYDROXY-, Bufa-20,22-dienolide, 3,14-dihydroxy-, (3beta,5beta)-, Bufa-20,22-dienolide, 3,14-dihydroxy-, (3-beta,5-beta)-, Bufa-20,22-dienolide, 3,14-dihydroxy-, (3.beta.,5.beta.)-, (3beta,5beta)-3,14-dihydroxybufa-20,22-dienolide, Bufalin?, Ch'an su, 5-((3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-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, BUF, Bufalin (Standard), 3-.beta.,14-Dihydroxy-5-.beta.-bufa-20,22-dienolide, 5.beta.-Bufa-20,22-dienolide, 3.beta.,14-dihydroxy-, SCHEMBL165666, CHEMBL399680, HY-N0877R, DTXCID701476780, HY-N0877, BDBM50584761, HSCI1_000110, LMST01130001, s7821, AKOS015965454, CS-3694, FB19349, SMP2_000290, AC-20197, AC-34068, BS-17080, DA-61937, 3b,14b-Dihydroxy-5b-bufa-20,22-dienolide, 3-b,14-Dihydroxy-5-b-bufa-20,22-dienolide, C16922, (3b,5b)-3,14-Dihydroxybufa-20,22-dienolide, BRD-K63606607-001-01-8, BRD-K63606607-001-02-6, Q18379323, 5beta-Bufa-20,22-Dienolide, 3beta,14-Dihydroxy-(8CI), (3beta,5beta,10alpha,17alpha)-3,14-dihydroxybufa-20,22-dienolide, Bufa-20,22-Dienolide, 3,14-Dihydroxy-, (3-Beta,5-Beta)-(9CI), Bufa-20,22-Dienolide, 3,14-Dihydroxy-, (3beta,5beta)-(9CI), (3?,5?)-3,14-Dihydroxy-bufa-20,22-dienolide, 3?,14-dihydroxy-5?-bufa-20,22-dienolide
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 741.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id O42275, P81908, n.a., P51790
Iupac Name 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-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 3.2
Molecular Formula C24H34O4
Prediction Swissadme 1.0
Inchi Key QEEBRPGZBVVINN-BMPKRDENSA-N
Fcsp3 0.7916666666666666
Logs -4.428
Rotatable Bond Count 1.0
Logd 3.239
Compound Name Bufalin
Prediction Hob Swissadme 1.0
Exact Mass 386.246
Formal Charge 0.0
Monoisotopic Mass 386.246
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 386.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -2.5495698285714288
Inchi InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,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(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
Nring 5.0
Defined Bond Stereocenter Count 0.0