Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012265

Phytochemical name: (S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one

Synonymous chemical names:
Eriodictyol-7-glucoside

External chemical identifiers:
CID:CID_3084727

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21+/m1/s1

InChIKey:
RAFHNDRXYHOLSH-MMQMLBMASA-N

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

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

Link to spectral information:
MSBNK-RIKEN-PR020041, MSBNK-RIKEN-PR040087, MSBNK-RIKEN-PR040088, MSBNK-RIKEN-PR040089, MSBNK-RIKEN-PR040090, MSBNK-RIKEN-PR040091, MSBNK-RIKEN-PR040092

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)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: 2.197

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Chemical structure download