Summary

IMPPAT Phytochemical identifier: IMPHY010971

Phytochemical name: Conckurchine

Synonymous chemical names:
conkurchine, trimethylconkurchine (irehline)

External chemical identifiers:
CID:76330309, ChEMBL:CHEMBL2262637, ZINC:ZINC000118921501

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Chemical structure information

SMILES:
N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N=C2)C)C1)C

InChI:
InChI=1S/C21H32N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,12-13,15-19H,4-11,22H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1

InChIKey:
ALQAUMHHCJMVID-LQOGWUMHSA-N

DeepSMILES:
N[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]N=C8))C)))))))))))))C6))C

Functional groups:
CC=C(C)C, CN, CN=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=NCC2CCC3C4CC=C5CCCCC5C4CCC123

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolines

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Steroids, Pseudoalkaloids

NP Classifier Class: Pregnane steroids, Steroidal alkaloids

NP-Likeness score: 2.814

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Chemical structure download