Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012433

Phytochemical name: Wistin

Synonymous chemical names:
4,6-di-me ether,7-o-beta-d-glucopyranoside-4,6,7-trihydroxyisoflavone

External chemical identifiers:
CID:CID_10095770, ChEMBL:CHEMBL464707, ZINC:ZINC000034208990

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1

InChIKey:
YLYJXNTZVUEFJZ-DODNOZFWSA-N

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

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

Link to spectral information:
MSBNK-BS-BS003439, MSBNK-BS-BS003444, MSBNK-BS-BS003443, MSBNK-BS-BS003442, MSBNK-BS-BS003441, MSBNK-BS-BS003440, MSBNK-BS-BS003438, MSBNK-BS-BS003437, MSBNK-BS-BS003436, MSBNK-BS-BS003435, MSBNK-BS-BS003434

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.324

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Chemical structure download