Summary

IMPPAT Phytochemical identifier: IMPHY001562

Phytochemical name: 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]naphthalene-2,3-dicarboxamide

Synonymous chemical names:
cannabisin a

External chemical identifiers:
CID:15086398, ZINC:ZINC000085881442, MolPort-047-581-914

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Chemical structure information

SMILES:
Oc1ccc(cc1)CCNC(=O)c1cc2cc(O)c(cc2c(c1C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C34H30N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,37-42H,11-14H2,(H,35,43)(H,36,44)

InChIKey:
CLNINZAIEQRASP-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))CCNC=O)cccccO)ccc6cc%10C=O)NCCcccccc6))O))))))))))cccccc6)O))O))))))))O

Functional groups:
cC(=O)NC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NCCc1ccccc1)c1cc2ccccc2c(-c2ccccc2)c1C(=O)NCCc1ccccc1

Scaffold Graph/Node level:
OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP-Likeness score: 0.156

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Chemical structure download