Summary

IMPPAT Phytochemical identifier: IMPHY002799

Phytochemical name: Okanin 3'-glucoside

Synonymous chemical names:
3-o-beta-d-glucopyranoside-2,3,3,4,4-pentahydroxychalcone, okanin-3'-glucoside

External chemical identifiers:
CID:14213549

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Chemical structure information

SMILES:
OCC1OC(Oc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(c(c2)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2/b4-1+

InChIKey:
GUVPHHLUFIQDHV-DAFODLJHSA-N

DeepSMILES:
OCCOCOccO)cccc6O))C=O)/C=C/cccccc6)O))O))))))))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1cccc(OC2CCCCO2)c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCC(OC2CCCCO2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCC(CC2CCCCC2)C1

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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: 1.803

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Chemical structure download