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133538-77-9 molecular structure
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5,7-dihydroxy-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one

ChemBase ID: 305272
Molecular Formular: C21H20O9
Molecular Mass: 416.3781
Monoisotopic Mass: 416.11073222
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O
Canonical SMILES:
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21-/m0/s1
InChIKey:
RDBPZZVIYGFJKU-NNTGZONMSA-N

Cite this record

CBID:305272 http://www.chembase.cn/molecule-305272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one
IUPAC Traditional name
5,7-dihydroxy-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one
Synonyms
Apigenin 4'-O-rhamnoside
CAS Number
133538-77-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01721
Data Source Data ID Price
BioBioPha
BBP01721 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5777793  H Acceptors
H Donor LogD (pH = 5.5) 1.4508553 
LogD (pH = 7.4) 0.5644577  Log P 1.485531 
Molar Refractivity 103.5146 cm3 Polarizability 40.160957 Å3
Polar Surface Area 145.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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INTERNET

INTERNET

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