Summary

IMPPAT Phytochemical identifier: IMPHY008371

Phytochemical name: 1,3-Benzenediol, 5-(7-((2E)-3,7-dimethyl-2,6-octadienyl)-6-methoxy-2-benzofuranyl)-

Synonymous chemical names:
mulberrofuran b

External chemical identifiers:
CID:6440635, ChEMBL:CHEMBL461067, ZINC:ZINC000005158607

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Chemical structure information

SMILES:
COc1ccc2c(c1C/C=C(/CCC=C(C)C)C)oc(c2)c1cc(O)cc(c1)O

InChI:
InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-10-22-23(28-4)11-9-18-14-24(29-25(18)22)19-12-20(26)15-21(27)13-19/h6,8-9,11-15,26-27H,5,7,10H2,1-4H3/b17-8+

InChIKey:
OZLRLDMVAJOIKX-CAOOACKPSA-N

DeepSMILES:
COcccccc6C/C=C/CCC=CC)C)))))C)))))occ5)cccO)ccc6)O

Functional groups:
C/C=C(/C)C, CC=C(C)C, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2cc3ccccc3o2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: 2-arylbenzofurans

NP-Likeness score: 1.734

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Chemical structure download