Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001205

Phytochemical name: Prunin

Synonymous chemical names:
naringenin-7-o-glucoside, naringenin-7-glucoside, Naringenin-7-glucoside, prunin(naringenin-7-o-glucoside), naringenin-7-o-b-d-glucoside, prunin, naringenin-7-o-beta-d-glucoside, Prunin, Naringenin-7-O-glucoside, naringenin 7-o-beta-d-glucoside

External chemical identifiers:
CID:CID_92794, ChEMBL:CHEMBL469654, ChEBI:CHEBI:28327, ZINC:ZINC000004097895, SureChEMBL:SCHEMBL318229, MolPort-006-069-106

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1

InChIKey:
DLIKSSGEMUFQOK-SFTVRKLSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6))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_ReSpect-PM000414, MSBNK-RIKEN_ReSpect-PS042801, MSBNK-RIKEN_ReSpect-PS042802, MSBNK-RIKEN_ReSpect-PS042803, MSBNK-RIKEN_ReSpect-PS042804, MSBNK-RIKEN_ReSpect-PS042806, MSBNK-RIKEN_ReSpect-PS042807, MSBNK-RIKEN_ReSpect-PS042808, MSBNK-RIKEN_ReSpect-PS042809, MSBNK-RIKEN_ReSpect-PS042811, MSBNK-RIKEN-PR100671, MSBNK-RIKEN_ReSpect-PS042805, MSBNK-RIKEN_ReSpect-PS042810, MSBNK-RIKEN-PR040156, MSBNK-RIKEN-PR040155, MSBNK-RIKEN-PR040154, MSBNK-RIKEN-PR040153, MSBNK-RIKEN-PR040152, MSBNK-RIKEN-PR040151, MSBNK-RIKEN-PR040150, MSBNK-RIKEN-PR040149, MSBNK-RIKEN-PR020069, MSBNK-BS-BS003369, MSBNK-BS-BS003368, MSBNK-BS-BS003367, MSBNK-BS-BS003366, MSBNK-RIKEN-PR100249

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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: 2.165

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Chemical structure download