Summary

IMPPAT Phytochemical identifier: IMPHY004875

Phytochemical name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
desoxyrhaponticin

External chemical identifiers:
CID:4430533

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Chemical structure information

SMILES:
OCC1OC(Oc2cc(C=Cc3ccc(cc3)OC)cc(c2)O)C(C(C1O)O)O

InChI:
InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3

InChIKey:
MFMQRDLLSRLUJY-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccC=Ccccccc6))OC))))))))ccc6)O)))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1cccc(OC2CCCCO2)c1)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCC(OC3CCCCO3)C2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

ClassyFire Subclass: Stilbene glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Monomeric stilbenes

NP-Likeness score: 1.576

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Chemical structure download