Danshenxinkun A
Basic information
- CAS
121064-74-2- Standard SMILES
Cc1cccc2c3c(ccc12)C(O)=C(C(C)CO)C(=O)C3=O- InChIKey
GRGPQNRHXNRJFL-UHFFFAOYSA-N- Molecular formula
- C18H16O4
- Average molar mass
- 296.3 g/mol
- Monoisotopic mass
- 296.10485899
Overview
Danshenxinkun A has been reported in Salvia miltiorrhiza, Salvia miltiorrhiza var. miltiorrhiza, and Salvia przewalskii with data available.
Names & identifiers
- Preferred name
- Danshenxinkun A
- IUPAC
- 1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dione
- English name
- 2-(1-Methyl-2-hydroxyethyl)-3-hydroxy-8-methylphenanthrene-1,4-dione
- Molecular formula
- C18H16O4
- Molecular weight
- 296.32
Names & synonyms
DANSHENXINKUN A65907-75-7Tanshinone VI1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dioneI91BP9H8PFUNII-I91BP9H8PF1,4-Phenanthrenedione, 3-hydroxy-2-(2-hydroxy-1-methylethyl)-8-methyl-DTXSID209236613,4-Phenanthrenedione, 1-hydroxy-2-(2-hydroxy-1-methylethyl)-8-methyl-RefChem:130873DTXCID101352510121064-74-2
Show more names
Tanshinone Impurity 33-Hydroxy-2-(2-hydroxy-1-methylethyl)-8-methyl-1,4-phenanthrenedione
Danshexinkun A3-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-1,4-dione231292-03-8Sodium tanshinone VI 1-phenolatedanshenxinkundanshexinkum A2-(1-Methyl-2-hydroxyethyl)-3-hydroxy-8-methylphenanthrene-1,4-dioneCHEMBL390741
Database identifiers
- CAS
121064-74-2、65907-75-7- PubChem CID
- 149138
- DTXSID
DTXSID20923661- ChEMBL
CHEMBL390741- UNII
- I91BP9H8PF
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 521
Physicochemical properties
- Boiling point
- 518.9 · 518.9±50.0 °C(Predicted)
- Density
- 1.374 · 1.374±0.06 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- powder
- pka
- 4.5 · 4.50±1.00(Predicted)
- color
- Orange-yellow
- FDA UNII
- 91 BP9H8PF · I91BP9H8PF
Chemistry & industry
Applications
UsesDanshenxinkun A can be used to treat bacterial infections. It can also be used as a selective method to discover minor active components from Salvia miltiorrhiza extracts for drugs.
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Related reactions
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Compound notes
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