Molecular Identity
Hesperetin
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 72281
Hesperetin is a trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a member of 4'-methoxyflavanones, a monomethoxyflavanone, a trihydroxyflavanone and a member of 3'-hydroxyflavanones. It is a conjugate acid of a hesperetin(1-).
2D Structure
Properties
C16H14O6
Molecular Formula
302.28
Molecular Weight
g/mol
302.0790
Exact Mass
Da
2.4
XLogP
Drug-like (Lipinski: < 5)
96.2
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
6
H-Bond Acceptors
413
Complexity
SMILES
Canonical SMILES
SMILES: COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)OIsomeric SMILES
SMILES: COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)OSynonyms(20)
hesperetinHesperitin520-33-23',5,7-Trihydroxy-4'-methoxyflavanone(-)-hesperetin5,7,3'-Trihydroxy-4'-methoxyflavanone(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one(-)-(S)-hesperetinEriodictyol 4'-monomethyl etherNSC-57654FEMA NO. 4313Q9Q3D557F14H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-DTXSID4022319CHEBI:28230
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Hesperetin
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