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5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one
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ChemBase ID:
102507
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Molecular Formular:
C28H34O15
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Molecular Mass:
610.56056
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Monoisotopic Mass:
610.18977039
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SMILES and InChIs
SMILES:
COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)cc2O
Canonical SMILES:
COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O
InChI:
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3
InChIKey:
QUQPHWDTPGMPEX-UHFFFAOYSA-N
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Cite this record
CBID:102507 http://www.chembase.cn/molecule-102507.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one
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IUPAC Traditional name
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Synonyms
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Hesperetin-7-rhamnoglucoside
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Hesperitin-7-rutinoside
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HESPERIDIN
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.513047
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H Acceptors
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15
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H Donor
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8
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LogD (pH = 5.5)
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-0.31459883
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LogD (pH = 7.4)
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-0.31787366
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Log P
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-0.314557
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Molar Refractivity
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140.767 cm3
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Polarizability
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56.677265 Å3
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Polar Surface Area
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234.29 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent