Bufarenogin
Basic information
- CAS
17008-65-0- Standard SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O- InChIKey
SOGONHOGEFLVPE-PUVOGLICSA-N- Molecular formula
- C24H32O6
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.21988874
Overview
structure
Names & identifiers
- Preferred name
- Bufarenogin
- IUPAC
- 5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
- English name
- 3β,12β,14-Trihydroxy-11-oxo-5β-bufa-20,22-dienolide
- Molecular formula
- C24H32O6
- Molecular weight
- 416.51
Names & synonyms
Bufarenogin17008-65-0NX9GTE2C2W5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one5-((3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)pyran-2-oneRefChem:1218493beta,12beta,14-Trihydroxy-11-oxo-5beta-bufa-20,22-dienolideBufa-20,22-dienolide, 3,12,14-trihydroxy-11-oxo-, (3beta,5beta,12beta)-Bufarenogenorb1297437CHEMBL2385665SCHEMBL21578316
Show more names
12β-Bufarenogin12β-BufarenoginBufarenogin, 10 mM in DMSO3β,12β,14-Trihydroxy-11-oxo-5β-bufa-20,22-dienolideBufa-20,22-dienolide,3,12,14-trihydroxy-11-oxo-, (3b,5b,12b)-Bufa-20,22-dienolide, 3,12,14-trihydroxy-11-oxo-, (3β,5β,12β)-
DTXSID10937732HY-N6573LMST01130070TN1459AKOS040760310DA-61938CS-0034269E88960
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 847
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Bufanolides and derivatives [ST0113]
Physicochemical properties
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
UsesBufarenogin can be used as a natural compound to inhibit miR-671-5p to prevent or treat fibrosis, as well as, to assess anti-gastric cancer activity based on 3D spheroid-based functional assay.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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