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101140-06-1 molecular structure
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3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

ChemBase ID: 305164
Molecular Formular: C30H18O10
Molecular Mass: 538.45792
Monoisotopic Mass: 538.08999678
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)oc(c(c2=O)c1c(cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O)c1ccc(cc1)O)O)O
Canonical SMILES:
Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
InChI:
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H
InChIKey:
IQAMTZLKUHMPPE-UHFFFAOYSA-N

Cite this record

CBID:305164 http://www.chembase.cn/molecule-305164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
IUPAC Traditional name
3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Synonyms
3,8''-Biapigenin
CAS Number
101140-06-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01585
Data Source Data ID Price
BioBioPha
BBP01585 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7403145  H Acceptors 10 
H Donor LogD (pH = 5.5) 4.8993587 
LogD (pH = 7.4) 2.4474294  Log P 5.10822 
Molar Refractivity 144.2219 cm3 Polarizability 53.558636 Å3
Polar Surface Area 173.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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