Summary

IMPPAT Phytochemical identifier: IMPHY006455

Phytochemical name: moracin N

Synonymous chemical names:
moracin n, moracin n,?-hydroxy

External chemical identifiers:
CID:641376, ChEMBL:CHEMBL465881, ChEBI:174237, SureChEMBL:SCHEMBL6822289

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Chemical structure information

SMILES:
CC(=CCc1cc2cc(oc2cc1O)c1cc(O)cc(c1)O)C

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

InChIKey:
WBSCSIABHGPAMC-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccoc5cc9O)))))cccO)ccc6)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: 1.647

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Chemical structure download