Summary

IMPPAT Phytochemical identifier: IMPHY000913

Phytochemical name: (S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one

Synonymous chemical names:
hesperetin-7-neohesperidoside, neohesperidin

External chemical identifiers:
CID:442439, ChEMBL:CHEMBL506398, ChEBI:59016, ZINC:ZINC000008234302, FDASRS:OA5C88H3L0, SureChEMBL:SCHEMBL121675, MolPort-003-938-738

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

InChIKey:
ARGKVCXINMKCAZ-UZRWAPQLSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6)O))OC))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cc(OC3OCCCC3OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.168

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Chemical structure download