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162214437 molecular structure
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7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

ChemBase ID: 120084
Molecular Formular: C21H20O9
Molecular Mass: 416.3781
Monoisotopic Mass: 416.11073222
SMILES and InChIs

SMILES:
c12c(C3OC(C(C(C3O)O)O)CO)c(ccc1c(=O)c(co2)c1ccc(cc1)O)O
Canonical SMILES:
OCC1OC(C(C(C1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O
InChI:
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
InChIKey:
HKEAFJYKMMKDOR-UHFFFAOYSA-N

Cite this record

CBID:120084 http://www.chembase.cn/molecule-120084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
IUPAC Traditional name
puerarin
Synonyms
7-hydroxy-3-(4-hydroxyphenyl)-8-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
PubChem SID
162214437
PubChem CID
5385074

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 5385074 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0298758  H Acceptors
H Donor LogD (pH = 5.5) -0.13829933 
LogD (pH = 7.4) -1.3562676  Log P -0.026883194 
Molar Refractivity 102.8203 cm3 Polarizability 40.101902 Å3
Polar Surface Area 156.91 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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