Summary

IMPPAT Phytochemical identifier: IMPHY007802

Phytochemical name: Dehydrodiscretamine

Synonymous chemical names:
dehydrodiscretamine

External chemical identifiers:
CID:102316663, ZINC:ZINC000005999210

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Chemical structure information

SMILES:
COC1=CC2=C3C=c4ccc(c(c4=C[NH+]3CCC2=CC1=O)OC)O

InChI:
InChI=1S/C19H17NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,7-10,21H,5-6H2,1-2H3/p+1

InChIKey:
XXLNLCVMHJBPLJ-UHFFFAOYSA-O

DeepSMILES:
COC=CC=CC=cccccc6=C[NH+]%10CCC%14=CC%18=O)))))))))OC)))O

Functional groups:
CC1=C2C=C(OC)C(=O)C=C2CC[NH+]1C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C3C=c4ccccc4=C[NH+]3CCC2=C1

Scaffold Graph/Node level:
OC1CCC2C(CCN3CC4CCCCC4CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3CC4CCCCC4CC32)C1

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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: 1.303

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Chemical structure download