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.

Bufotalin

PubChem CID: 12302120

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

Compound Synonyms Bufotalin, Bufotaline, 471-95-4, UNII-EGL9670I6P, EGL9670I6P, BUFOTALIN [MI], NSC 89596, [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate, CHEBI:80799, DTXSID60894008, Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3beta,5beta,16beta)-, NSC-89596, 3beta-14,16beta-Trihydroxy-5beta-bufa-20,22-dienolide, gamma-Bufotalin, 3beta,14,16beta-Trihydroxy-5beta-bufa-20,22-dienolide 16-acetate, 5beta-Bufa-20,22-dienolide, 3beta,14,16beta-trihydroxy-, 16-acetate, 3.BETA.,14,16.BETA.-TRIHYDROXY-5.BETA.-BUFA-20,22-DIENOLIDE 16-ACETATE, 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, 16-ACETATE, Bufa-20,22-dienolide, 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-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-16-yl) acetate, SCHEMBL865713, CHEMBL463064, 5.beta.-Bufa-20,22-dienolide, 3.beta.,14,16.beta.-trihydroxy-, 16-acetate, DTXCID301324052, (3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate, HY-N0878, MFCD00210248, AKOS030526151, CS-3695, FB42755, NCGC00485932-01, AC-34086, AS-77232, DA-71808, C16923, Q5760807, 3 beta-14,16 beta-trihydroxy-5 beta-bufa-20,22-dienolide, 3b,14,16b-Trihydroxy-5b-bufa-20,22-dienolide 16-acetate, 3b,14,16b-Trihydroxy-5b-bufa-20,22-dienolide 16-acetic acid, 3beta,14beta-dihydroxy-16beta-acetoxy-5beta-bufa-20,22-dienolide, 3beta,14,16beta-Trihydroxy-5beta-bufa-20,22-dienolide 16-acetic acid, 5beta-Bufa-20,22-dienolide, 3beta,14,16beta-trihydroxy-, 16-acetate (8CI), Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3beta,5beta,16beta)-(9CI)
Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 878.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-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
Xlogp 2.5
Molecular Formula C26H36O6
Prediction Swissadme 1.0
Inchi Key VOZHMAYHYHEWBW-NVOOAVKYSA-N
Fcsp3 0.7692307692307693
Logs -4.244
Rotatable Bond Count 3.0
Logd 2.994
Compound Name Bufotalin
Prediction Hob Swissadme 0.0
Exact Mass 444.251
Formal Charge 0.0
Monoisotopic Mass 444.251
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 444.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -2.310271600000001
Inchi InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/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=COC(=O)C=C5)C)C)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0