Hesperidine
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular Identity
Hesperidine
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 53477767
2D Structure
Properties
C28H34O15
Molecular Formula
610.60
Molecular Weight
g/mol
610.1898
Exact Mass
Da
-1.1
XLogP
Drug-like (Lipinski: < 5)
234
TPSA
May have limited oral absorption
8
H-Bond Donors
15
H-Bond Acceptors
940
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)OIsomeric SMILES
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)OSynonyms(10)
HesperidineRefChem:1086472(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((3R,4S,5R,6R)-3,4,5-trihydroxy-6-(((2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-oneHesper bitabsAtripliside B(2S)-HesperidinHesperitin-7-rhamnoglucosideHesperetin-rutinosideFlavanone, 3',5,7-trihydroxy-4'-methoxy-, 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI)Flavanone, 3',5,7-trihydroxy-4'-methoxy-, 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI)
Data from PubChem (NCBI)
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