Summary

IMPPAT Phytochemical identifier: IMPHY007861

Phytochemical name: Cynarotrioside

Synonymous chemical names:
cynarotrioside

External chemical identifiers:
CID:73829963

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Chemical structure information

SMILES:
OCC1OC(Oc2ccc(cc2O)c2oc3cc(OC4OC(COC5OC(C)C(C(C5O)O)O)C(C(C4O)O)O)cc(c3c(=O)c2)O)C(C(C1O)O)O

InChI:
InChI=1S/C33H40O20/c1-10-22(38)25(41)28(44)31(48-10)47-9-20-24(40)27(43)29(45)32(53-20)49-12-5-14(36)21-15(37)7-17(50-18(21)6-12)11-2-3-16(13(35)4-11)51-33-30(46)26(42)23(39)19(8-34)52-33/h2-7,10,19-20,22-36,38-46H,8-9H2,1H3

InChIKey:
GTKBXDKMEHYUSU-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccccc6O)))cocccOCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O))))))ccc6c=O)c%10)))O)))))))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)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: Flavones

NP-Likeness score: 1.628

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Chemical structure download