Compound: bufalin
SMILES: O=c1occ([C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@@]5([C@@H](C[C@@H](O)CC5)CC4)C)CC3)CC2)C)cc1
InChIKey: QEEBRPGZBVVINN-BMPKRDENSA-N
Synonyms: bufalin, 465-21-4, CHEBI:517248, U549S98QLW, 3,14-Dihydroxy-bufa-20,22-dienolide, 3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide, DTXSID90873563, 3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide, 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)-, 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, RefChem:121846, DTXCID701476780, 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, (3beta,5beta)-3,14-dihydroxybufa-20,22-dienolide, UNII-U549S98QLW, Bufalin?, MFCD30207876, Ch'an su, BUF, Bufalin (Standard), NSC 89595, BRN 5141601, BUFALIN [MI], BUFALIN [WHO-DD], Epitope ID:952736, 3beta,14-Dihydroxy-5beta-bufa-20,22-dienolide, SCHEMBL165666, Bufa-20,22-dienolide, 3,14-dihydroxy-, (3.beta.,5.beta.)-, CHEMBL399680, orb1307640, orb3139559, HY-N0877R, GLXC-06974, HY-N0877, BDBM50584761, HSCI1_000110, LMST01130001, MSK161316, s7821, AKOS015965454, CS-3694, EBC-446056, FB19349, SMP2_000290, 5-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2H-pyran-2-one, AC-20197, AC-34068, BS-17080, DA-61937, SY075752, 3?,14-dihydroxy-5?-bufa-20,22-dienolide, C16922, (3ss,5ss)-3,14-Dihydroxybufa-20,22-dienolide, (3?,5?)-3,14-Dihydroxy-bufa-20,22-dienolide, BRD-K63606607-001-01-8, BRD-K63606607-001-02-6, Q18379323, (3beta,5beta,10alpha,17alpha)-3,14-dihydroxybufa-20,22-dienolide
Theoretical properties:
molecular_formula: C24H34O4
molecular_weight: 386.5 g/mol
exact_mass: 386.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 28
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bufalin is a 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. It has a role as an antineoplastic agent, a cardiotonic drug, an anti-inflammatory agent and an animal metabolite. It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It is functionally related to a bufanolide.
chebi: A 14β-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5β- and 14β-positions. It has been isolated from the skin of the toad <em>Bufo bufo</em>.
chembl: BUFALIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Bufalin is a cardiotonic steroid toxin originally isolated from Chinese toad venom, which is a component of some traditional Chinese medicines.