5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

• ChemBase ID: 157623
• Molecular Formular: C19H18O8
• Molecular Mass: 374.34142
• Monoisotopic Mass: 374.10016754
• SMILES: COc1ccc(cc1O)c1c(c(=O)c2c(o1)cc(c(c2O)OC)OC)OC
• Canonical SMILES: COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1OC)O)OC
• InChI: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
• InChIKey: PJQLSMYMOKWUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one
• IUPAC Traditional name: casticin
• Synonyms: 3-,5-Dihydroxy-3,4-,6,7-tetramethoxyflavone; 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one; 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one; Vitexicarpin; Casticin

Database IDs

• CAS Number: 479-91-4
• MDL Number: MFCD00210481
• Beilstein Number: 1300392
• PubChem SID: 162251760
• PubChem CID: 5315263

CALCULATED PROPERTIES

• Acid pKa: 7.7267656
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.4006982
• LogD (pH = 7.4): 2.236289
• Log P: 2.4032438
• Molar Refractivity: 97.0412 cm^3
• Polarizability: 36.65628 Å^3
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C19H18O8