Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008731

Phytochemical name: Ellipticine

Synonymous chemical names:
ellipticine, Ellipticine

External chemical identifiers:
CID:CID_3213, ChEMBL:CHEMBL123, ChEBI:CHEBI:4776, ZINC:ZINC000001846592, FDASRS:117VLW7484, SureChEMBL:SCHEMBL138079, MolPort-001-839-649

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Chemical structure information

SMILES:
Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C

InChI:
InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3

InChIKey:
CTSPAMFJBXKSOY-UHFFFAOYSA-N

DeepSMILES:
Ccccnccc6ccc%10cccccc6[nH]9)))))))))C

Functional groups:
c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cc3ccncc3cc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CC3CCNCC3CC12

Scaffold Graph level:
C1CCC2CC3C(CC2C1)CC1CCCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.32

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Chemical structure download