Structure Database (LMSD)

Common Name
12beta-hydroxyresibufogenin
Systematic Name
3β,12β-dihydroxy-14β,15β-epoxy-5β-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130028
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)
DUDKFSOZKFNNCE-FEHGIAQLSA-N
InChi (Click to copy)
InChI=1S/C24H32O5/c1-22-8-7-15(25)9-14(22)4-5-16-18(22)10-19(26)23(2)17(11-20-24(16,23)29-20)13-3-6-21(27)28-12-13/h3,6,12,14-20,25-26H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)C[C@H]5O[C@@]45[C@]3([H])CC[C@]2([H])C[C@@H](O)C1

References

Reference
Isolation and Structure of Five New Cancer Cell Growth Inhibitory Bufadienolides from the Chinese Traditional Drug Ch'an Su
J. Nat. Prod. 2001
DOI: 10.1021/np0101088
PMID: 11575946

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Duttaphrynus melanostictus (#30335)
Amphibia (#8292)
Isolation and structure of five new cancer cell growth inhibitory bufadienolides from the Chinese traditional drug Ch'an Su.,
J Nat Prod, 2001
Pubmed ID: 11575946

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 6
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 374.73
Topological Polar Surface Area 83.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.27
Molar Refractivity 108.50

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