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(2S)-2-(3-hydroxy-4-methoxyphenyl)-5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-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:
72958
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Molecular Formular:
C29H36O15
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Molecular Mass:
624.58714
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Monoisotopic Mass:
624.20542045
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SMILES and InChIs
SMILES:
[C@H]1([C@H]([C@H]([C@@H](O[C@H]1C)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1cc(c2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)OC)OC)O)O)O)O)O)O
Canonical SMILES:
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c1C(=O)C[C@H](O2)c1ccc(c(c1)O)OC
InChI:
InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-18(39-3)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)14(30)6-12/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
InChIKey:
DXLXVXKGRBYXPK-SLRPQMTOSA-N
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Cite this record
CBID:72958 http://www.chembase.cn/molecule-72958.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-(3-hydroxy-4-methoxyphenyl)-5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-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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(2S)-2-(3-hydroxy-4-methoxyphenyl)-5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
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Synonyms
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CAS 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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9.790433
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H Acceptors
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15
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H Donor
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7
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LogD (pH = 5.5)
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-0.81868505
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LogD (pH = 7.4)
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-0.8204151
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Log P
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-0.81866294
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Molar Refractivity
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145.2493 cm3
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Polarizability
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58.561928 Å3
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Polar Surface Area
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223.29 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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-20°C
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Show
data source
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Salt Data
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Free Base
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Show
data source
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DETAILS
DETAILS
Selleck Chemicals
Selleck Chemicals -
S2323
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Research Area: Cardiovascular Disease , Inflammation Biological Activity: Methyl-Hesperidin is a flavanone glycoside (flavonoid) (C28H34O15) found abundantly in citrus fruits. Its aglycone form is called hesperetin. Its name is derived from the Hesperides nymphs of Greek mythology. Hesperidin is believed to play a role in plant defense. Hesperidin reduced cholesterol and blood pressure in rats. Hesperidin has anti-inflammatory effects. Hesperidin is also a potential sedative, possibly acting through opioid or adenosine receptors.Some in vitro results applied only to the aglycone form. Hesperidin also showed the ability to penetrate the blood-brain barrier in an in vitro model. [1] |
PATENTS
PATENTS
PubChem Patent
Google Patent