Summary

IMPPAT Phytochemical identifier: IMPHY001848

Phytochemical name: Arachidin-3

Synonymous chemical names:
arachidin iiis

External chemical identifiers:
CID:11380920, ChEMBL:CHEMBL2230264, ZINC:ZINC000103213308, SureChEMBL:SCHEMBL20191281

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Chemical structure information

SMILES:
CC(/C=C/c1c(O)cc(cc1O)/C=C/c1ccc(cc1)O)C

InChI:
InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-13,20-22H,1-2H3/b5-4+,10-3+

InChIKey:
XTDKVQYWANHUFS-RUQOPNIZSA-N

DeepSMILES:
CC/C=C/ccO)cccc6O)))/C=C/cccccc6))O)))))))))))))C

Functional groups:
c/C=C/C, c/C=C/c, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Monomeric stilbenes

NP-Likeness score: 1.111

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Chemical structure download