Summary

IMPPAT Phytochemical identifier: IMPHY013540

Phytochemical name: Furoguaiaoxidin

Synonymous chemical names:
furoguaiaoxidin

External chemical identifiers:
CID:76333842, ChEMBL:CHEMBL2261560, ZINC:ZINC000103291148

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Chemical structure information

SMILES:
COc1cc(ccc1O)C(=O)/C(=C(C(=O)c1ccc(c(c1)OC)O)/C)/C

InChI:
InChI=1S/C20H20O6/c1-11(19(23)13-5-7-15(21)17(9-13)25-3)12(2)20(24)14-6-8-16(22)18(10-14)26-4/h5-10,21-22H,1-4H3/b12-11-

InChIKey:
ZTNYRNGTBAGYIZ-QXMHVHEDSA-N

DeepSMILES:
COcccccc6O))))C=O)/C=CC=O)cccccc6)OC)))O))))))/C))/C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC(CCC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC(C)C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutane lignans

NP-Likeness score: 0.311

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Chemical structure download