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641-94-1 molecular structure
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3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

ChemBase ID: 125851
Molecular Formular: C26H30O12
Molecular Mass: 534.5092
Monoisotopic Mass: 534.1737264
SMILES and InChIs

SMILES:
O=c1c2c(O)cc(O[C@@H]3O[C@@H]([C@@H](O)[C@@H](O)[C@H]3O)CO)c(c2oc(c2ccc(O)cc2)c1O)CCC(O)(C)C
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CCC(O)(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20-,22-,25-/m1/s1
InChIKey:
UNHHWEHQUUGKEE-BGCJFSMVSA-N

Cite this record

CBID:125851 http://www.chembase.cn/molecule-125851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
IUPAC Traditional name
amurensin (flavonol)
Synonyms
Amurensin (flavonol)
CAS Number
641-94-1
PubChem SID
162220196
PubChem CID
22524277
5318156
Chemspider ID
4476774
Wikipedia Title
Amurensin_(flavonol)

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.243043  H Acceptors 12 
H Donor LogD (pH = 5.5) 0.85404855 
LogD (pH = 7.4) 0.7954975  Log P 0.8548285 
Molar Refractivity 132.2546 cm3 Polarizability 51.2331 Å3
Polar Surface Area 206.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Density
1.581 g/mL expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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