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828923-27-9 molecular structure
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8-{5-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

ChemBase ID: 306160
Molecular Formular: C32H24O10
Molecular Mass: 568.52696
Monoisotopic Mass: 568.13694697
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(c(cc1)OC)c1c(cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O)O)O)O
Canonical SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
InChI:
InChI=1S/C32H24O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-12,14,27,33-36H,13H2,1-2H3/t27-/m0/s1
InChIKey:
DAZOCAXXKGNMBF-MHZLTWQESA-N

Cite this record

CBID:306160 http://www.chembase.cn/molecule-306160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-{5-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
IUPAC Traditional name
8-{5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Synonyms
2,3-Dihydroisoginkgetin
CAS Number
828923-27-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02908
Data Source Data ID Price
BioBioPha
BBP02908 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.2603726  H Acceptors 10 
H Donor LogD (pH = 5.5) 5.438187 
LogD (pH = 7.4) 4.1928387  Log P 5.507565 
Molar Refractivity 152.2465 cm3 Polarizability 58.808395 Å3
Polar Surface Area 151.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
96.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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