Deacetylcinobufagin
Basic information
- CAS
4026-95-3- Standard SMILES
CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)C(O)C3OC132- InChIKey
IXZHDDUFQVXHIL-UHFFFAOYSA-N- Molecular formula
- C24H32O5
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.22497412
Overview
Deacetylcinobufagin has been reported in Bufo gargarizans and Bufo bufo with data available.
Names & identifiers
- Preferred name
- Deacetylcinobufagin
- IUPAC
- 5-(5,14-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)pyran-2-one
- English name
- Desacetylcinobufagin
- Molecular formula
- C24H32O5
- Molecular weight
- 400.52
Names & synonyms
DeacetylcinobufaginCinobufagin, deacetyl-NSC 234203DESACETYL-CINOBUFAGINSCHEMBL29772216DTXSID50960660IXZHDDUFQVXHIL-UHFFFAOYSA-NNSC234203NSC-2342035.beta.-Bufa-20,22-dienolide, 14,15.beta.-epoxy-3.beta.,16.beta.-dihydroxy-Bufa-20,22-dienolide, 14,15-epoxy-3,16-dihydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-3,16-Dihydroxy-14,15-epoxybufa-20,22-dienolide
Show more names
DeacetylhubufalindeacetcinobufaginDesacetylcinobufaginDeacetylcinobufagineCinobufagin,deacetyl-Desacetylcinobufagin, 10 mM in DMSODesacetylcinobufagin (Deacetylcinobufagin)3β,16β-Dihydroxy-14,15β-epoxy-5β-bufa-20,22-dienolideBufa-20,22-dienolide, 14,15-epoxy-3,16-dihydroxy-, (3β,5β,15β,16β)-
5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.,16.beta.-dihydroxy-3.beta.,16.beta.-Dihydroxy-14,15.beta.-epoxy-5.beta.-bufa-20,22-dienolide5.beta.-Bufa-20,22-dienolide, 3.beta.,16.beta.-dihydroxy-14,15.beta.-epoxy-Bufa-20, 14,15-epoxy-3,16-dihydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-
Database identifiers
- CAS
4026-95-3- PubChem CID
- 314718
- DTXSID
DTXSID50960660
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 818
Physicochemical properties
- Melting point
- 278 · 278-280℃
- Boiling point
- 601.9 · 601.9±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3 (20 ºC 760 Torr)
- solubility
- 26 · DMSO:26.0(Max Conc. mg/mL);64.92(Max Conc. mM)
- pka
- 14.31 · 14.31±0.70(Predicted)
- form
- Solid
- color
- White to light yellow
Chemistry & industry
Applications
UsesDesacetylcinobufagin is an isoform-specific probe reactions for UGT1A4 and UGT1A3. Also, it is the main urinary metabolite of cinobufagin which potentially cytotoxicity against human hepatoma cells (HepG2) and human leukemia (K562, HL-60) cells.
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Compound notes
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