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(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
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ChemBase ID:
119405
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Molecular Formular:
C26H30O11
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Molecular Mass:
518.5098
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Monoisotopic Mass:
518.17881178
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SMILES and InChIs
SMILES:
c12c(O[C@@H]([C@H](C1=O)O)c1ccc(cc1)O)c(c(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)cc2O)CC=C(C)C
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)O[C@@H]([C@H](C3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1
InChIKey:
GRDZTDZJQRPNCN-YIANMRPHSA-N
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Cite this record
CBID:119405 http://www.chembase.cn/molecule-119405.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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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(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one
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Fellavine
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8-Prenyldihydrokaempferol 7-glucoside
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Epimedoside C
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Phellamurin
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Phellamurin
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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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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8.440493
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H Acceptors
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11
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H Donor
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7
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LogD (pH = 5.5)
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1.5799546
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LogD (pH = 7.4)
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1.5426226
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Log P
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1.5804485
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Molar Refractivity
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129.0152 cm3
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Polarizability
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50.56967 Å3
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Polar Surface Area
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186.37 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent