Summary

IMPPAT Phytochemical identifier: IMPHY004709

Phytochemical name: Caviunin 7-O-glucoside

Synonymous chemical names:
caviunin 7-o-glucoside, caviunin-7-o-glucoside

External chemical identifiers:
CID:44257363, SureChEMBL:SCHEMBL15591863

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(OC)c(cc2OC)OC)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17?,20-,22+,23?,25-/m1/s1

InChIKey:
AMUAOTIJXYEFIP-VIOGBORASA-N

DeepSMILES:
OCCO[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccOC))ccc6OC))))OC)))))))))))))C[C@H][C@@H]6O))O))O

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

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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: 1.749

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Chemical structure download