Xanthyletin
Basic information
- CAS
553-19-5- Standard SMILES
CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1- InChIKey
QOTBQNVNUBKJMS-UHFFFAOYSA-N- Molecular formula
- C14H12O3
- Average molar mass
- 228.24 g/mol
- Monoisotopic mass
- 228.07864424
Overview
Xanthyletin is a member of coumarins.
Names & identifiers
- Preferred name
- Xanthyletin
- IUPAC
- 2,2-dimethylpyrano[3,2-g]chromen-8-one
- English name
- Xanthyletin
- Molecular formula
- C14H12O3
- Molecular weight
- 228.24
Names & synonyms
Xanthyletin553-19-5Xanthyletine2,2-dimethylpyrano[3,2-g]chromen-8-one3N789LD38NDTXSID602038188,8-Dimethyl-2H,8H-benzo(1,2-b:5,4-b')dipyran-2-one8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one2,2-dimethylpyrano(3,2-g)chromen-8-oneRefChem:195192DTXCID901263098,8-Dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one
Show more names
2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 8,8-dimethyl-Xanthyletin, 10 mM in DMSOAmerican Sichuan peppercorn extractInhibitor,Xanthyletin,inhibit,Fungal2,2-dimethyl-8-pyrano[3,2-g][1]benzopyranone2,2-Dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-8-one
Spectrum_000673SpecPlus_000132CHEMBL3038468,8-Dimethyl-8H-pyrano[3,2-g]chromen-2-oneUNII-3N789LD38NXANTHYLETIN [MI]Spectrum2_000365Spectrum3_000124
Database identifiers
- CAS
553-19-5- PubChem CID
- 65188
- DTXSID
DTXSID60203818- ChEMBL
CHEMBL303846- ChEBI
CHEBI:10073- UNII
- 3N789LD38N
- Nikkaji
- J9.414E
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 394
Experimental & physicochemical properties
Collision Cross Section
148.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
170.65 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 130 · 130-131°
- Boiling point
- 0.1 · bp0.1 140-145°
- Density
- 1.2196 · 1.2196 (rough estimate)
- refractive index
- 1.5557 · 1.5557 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), DMSO (Slightly, Sonicated)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 3 N789LD38N · 3N789LD38N
Chemistry & industry
Applications
UsesXanthyletin is a compound that has aromatase inhibition and cytotoxic .
Additional notes
DefinitionChEBI: Xanthyletin is a member of coumarins.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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