Structure Database (LMSD)

Common Name
Bufohydrolide A
Systematic Name
3β,5β,19-trihydroxy-bufa-14,20,22-trienolide
Synonyms
LM ID
LMST01130010
Status
Active
Exact Mass
Calculate m/z
400.224975
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
TYWDBJAVSCRBQI-FTXNGJEASA-N
InChi (Click to copy)
InChI=1S/C24H32O5/c1-22-9-8-20-17(7-11-24(28)12-16(26)6-10-23(20,24)14-25)19(22)4-3-18(22)15-2-5-21(27)29-13-15/h2,4-5,13,16-18,20,25-26,28H,3,6-12,14H2,1H3/t16-,17-,18+,20-,22+,23-,24-/m0/s1
SMILES (Click to copy)
C1[C@]2(CO)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC=C4[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

References

Reference
Two new 19-hydroxy bufadienolides with cytotoxicactivity from the skins of Bufo melanosticus
Nat. Prod. Res. 2020
DOI: 10.1080/14786419.2020.1741582
PMID: 32202160

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Duttaphrynus melanostictus (#30335)
Amphibia (#8292)
Two new 19-hydroxy bufadienolides with cytotoxic activity from the skins of Bufo melanosticus.,
Nat Prod Res, 2020
Pubmed ID: 32202160

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 384.45
Topological Polar Surface Area 90.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.89
Molar Refractivity 109.92

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Created at
12th May 2020
Updated at
13th May 2020