Summary

IMPPAT Phytochemical identifier: IMPHY008285

Phytochemical name: Heliosin

Synonymous chemical names:
heliosin, quercetin-3-digalactoside

External chemical identifiers:
CID:5491920

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Chemical structure information

SMILES:
OCC(/C(=C(/C(COCC(/C(=C(/C(COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)O)O)/O)O)O)O)/O)O

InChI:
InChI=1S/C27H30O17/c28-6-15(33)21(37)22(38)16(34)7-42-8-17(35)23(39)24(40)18(36)9-43-27-25(41)20-14(32)4-11(29)5-19(20)44-26(27)10-1-2-12(30)13(31)3-10/h1-5,15-18,28-40H,6-9H2/b22-21+,24-23+

InChIKey:
QIAVRJHHAWLZNB-RLPYSRNMSA-N

DeepSMILES:
OCC/C=C/CCOCC/C=C/CCOccoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))O))O))/O))O)))))O))O))/O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 0.962

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Chemical structure download