Summary

IMPPAT Phytochemical identifier: IMPHY006454

Phytochemical name: demethylmoracin I

Synonymous chemical names:
demethylmoracin i

External chemical identifiers:
CID:641375, ChEMBL:CHEMBL458188, ZINC:ZINC000014610049, SureChEMBL:SCHEMBL6818913

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)C

InChI:
InChI=1S/C19H18O4/c1-11(2)3-6-15-16(8-14(21)9-17(15)22)19-7-12-4-5-13(20)10-18(12)23-19/h3-5,7-10,20-22H,6H2,1-2H3

InChIKey:
KDDIWXQFRQYXCG-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6coccc5)cccc6)O))))))))))O)))))))C

Functional groups:
CC=C(C)C, cO, 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: 1.826

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Chemical structure download