Summary

IMPPAT Phytochemical identifier: IMPHY002979

Phytochemical name: 4'-O-Methyldavidioside

Synonymous chemical names:
4-o-methyldavidioside

External chemical identifiers:
CID:42607669

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Chemical structure information

SMILES:
OCC1OC(Oc2cc(OC)ccc2C(=O)CCc2ccc(cc2)O)C(C(C1O)O)O

InChI:
InChI=1S/C22H26O9/c1-29-14-7-8-15(16(25)9-4-12-2-5-13(24)6-3-12)17(10-14)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-3,5-8,10,18-24,26-28H,4,9,11H2,1H3

InChIKey:
ZZYCSCHEPKHDHN-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccOC))ccc6C=O)CCcccccc6))O)))))))))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)c1ccccc1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1

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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: Chalcones

NP-Likeness score: 1.22

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Chemical structure download