Structure Database (LMSD)

Common Name
5beta-hydroxybufotalin
Systematic Name
3β,5β,14β-trihydroxy-16β-acetoxy-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130022
Status
Active
Exact Mass
Calculate m/z
460.246105
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)
XXFFZCKSFHQEMN-JPDWBOAPSA-N
InChi (Click to copy)
InChI=1S/C26H36O7/c1-15(27)33-20-13-26(31)19-8-11-25(30)12-17(28)6-9-23(25,2)18(19)7-10-24(26,3)22(20)16-4-5-21(29)32-14-16/h4-5,14,17-20,22,28,30-31H,6-13H2,1-3H3/t17-,18-,19+,20-,22-,23+,24+,25-,26-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](OC(=O)C)C[C@]4(O)[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

References

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 33
Rings 5
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 436.63
Topological Polar Surface Area 117.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.94
Molar Refractivity 121.47

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