Summary

IMPPAT Phytochemical identifier: IMPHY008311

Phytochemical name: Mulberrofuran A

Synonymous chemical names:
mulberrofuran a

External chemical identifiers:
CID:5281332, ChEMBL:CHEMBL4533557, ChEBI:7017, SureChEMBL:SCHEMBL4742441

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Chemical structure information

SMILES:
COc1cc(O)cc(c1C/C=C(/CCC=C(C)C)C)c1oc2c(c1)ccc(c2)O

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

InChIKey:
MQYYTNPXQXSQGM-CAOOACKPSA-N

DeepSMILES:
COcccO)ccc6C/C=C/CCC=CC)C)))))C)))))coccc5)cccc6)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: 1.922

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Chemical structure download