Summary

IMPPAT Phytochemical identifier: IMPHY012188

Phytochemical name: Dehydrocorydaline

Synonymous chemical names:
dehydrocorydaline

External chemical identifiers:
CID:34781, ChEMBL:CHEMBL1917176, ChEBI:81342, ZINC:ZINC000000597214, SureChEMBL:SCHEMBL14513602, MolPort-020-006-016

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Chemical structure information

SMILES:
COc1cc2CC[n+]3c(-c2cc1OC)c(C)c1c(c3)c(OC)c(cc1)OC

InChI:
InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1

InChIKey:
RFKQJTRWODZPHF-UHFFFAOYSA-N

DeepSMILES:
COcccCC[n+]c-c6cc%10OC)))))cC)ccc6)cOC))ccc6))OC

Functional groups:
cOC, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.132

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Chemical structure download