Summary

IMPPAT Phytochemical identifier: IMPHY008922

Phytochemical name: Cadamine

Synonymous chemical names:
cadamine

External chemical identifiers:
CID:73657079

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Chemical structure information

SMILES:
OCC1c2cncc(c2CC2N1CCc1c2[nH]c2c1cccc2)C(=O)OC

InChI:
InChI=1S/C21H21N3O3/c1-27-21(26)16-10-22-9-15-14(16)8-18-20-13(6-7-24(18)19(15)11-25)12-4-2-3-5-17(12)23-20/h2-5,9-10,18-19,23,25H,6-8,11H2,1H3

InChIKey:
SIZFHMVDXZLUER-UHFFFAOYSA-N

DeepSMILES:
OCCccnccc6CCN%10CCcc6[nH]cc5cccc6)))))))))))))))C=O)OC

Functional groups:
CN(C)C, CO, cC(=O)OC, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1Cc2ccncc2CN1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3CNCCC3CC12

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.527

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Chemical structure download