Summary

IMPPAT Phytochemical identifier: IMPHY008178

Phytochemical name: Erythro-canabisine H

Synonymous chemical names:
erythro-canabisine h

External chemical identifiers:
CID:636543, ZINC:ZINC000013383040, MolPort-039-338-454

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Chemical structure information

SMILES:
OC[C@@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)/C=C/C(=O)NCCc1ccc(cc1)O

InChI:
InChI=1S/C28H31NO8/c1-35-24-16-20(7-10-22(24)32)28(34)26(17-30)37-23-11-5-19(15-25(23)36-2)6-12-27(33)29-14-13-18-3-8-21(31)9-4-18/h3-12,15-16,26,28,30-32,34H,13-14,17H2,1-2H3,(H,29,33)/b12-6+/t26-,28-/m0/s1

InChIKey:
PJAFJMNWVUKNOR-MGBVTPAKSA-N

DeepSMILES:
OC[C@@H][C@H]cccccc6)OC)))O)))))O))Occcccc6OC))))/C=C/C=O)NCCcccccc6))O

Functional groups:
CO, c/C=C/C(=O)NC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccc(OCCc2ccccc2)cc1)NCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCC(OCCC2CCCCC2)CC1)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CCC1CCC(CCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3), Lignans

NP Classifier Class: Cinnamic acid amides, Neolignans

NP-Likeness score: 0.676

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Chemical structure download