Summary

IMPPAT Phytochemical identifier: IMPHY002650

Phytochemical name: Vicinin 2

Synonymous chemical names:
vecinin

External chemical identifiers:
CID:14162691

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Chemical structure information

SMILES:
OCC1OC(Oc2c(O)c(OC3OC(CO)C(C(C3O)O)O)c(c3c2oc(cc3=O)c2ccc(cc2)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C27H30O17/c28-6-12-15(32)18(35)20(37)26(41-12)43-24-17(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-23(14)25(22(24)39)44-27-21(38)19(36)16(33)13(7-29)42-27/h1-5,12-13,15-16,18-21,26-30,32-39H,6-7H2

InChIKey:
CSNXTSWTBUEIJB-UHFFFAOYSA-N

DeepSMILES:
OCCOCOccO)cOCOCCO))CCC6O))O))O))))))ccc6occc6=O)))cccccc6))O)))))))))O))))))CCC6O))O))O

Functional groups:
CO, c=O, cO, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cc(OC3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CC(OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CC(CC3CCCCC3)CC12

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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: Flavones

NP-Likeness score: 1.489

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Chemical structure download