Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013694

Phytochemical name: Pegamine

Synonymous chemical names:
pegamine, Pegamine

External chemical identifiers:
CID:CID_135438111, ChEMBL:CHEMBL4210192, ZINC:ZINC000014507403, Molport-051-648-756

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Chemical structure information

SMILES:
OCCCc1nc2ccccc2c(=O)[nH]1

InChI:
InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15)

InChIKey:
PVVTWNMXEHROIA-UHFFFAOYSA-N

DeepSMILES:
OCCCcncccccc6c=O)[nH]%10

Functional groups:
CO, c=O, cnc, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]cnc2ccccc12

Scaffold Graph/Node level:
OC1NCNC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: -0.839

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Chemical structure download