Summary

IMPPAT Phytochemical identifier: IMPHY014880

Phytochemical name: Conquinamine

Synonymous chemical names:
conquinamine

External chemical identifiers:
CID:76319464, ChEMBL:CHEMBL2262629, ZINC:ZINC000103293168, FDASRS:38T72MD4BR

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Chemical structure information

SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@]12OCC[C@@]2(O)c2c(N1)cccc2

InChI:
InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14-,17+,18+,19-/m0/s1

InChIKey:
ALNKTVLUDWIWIH-JCTKKGROSA-N

DeepSMILES:
C=C[C@H]CNCC[C@H]6C[C@@H]6[C@]OCC[C@@]5O)ccN8)cccc6

Functional groups:
C=CC, CN(C)C, CO, cN[C@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC1(C3CC4CCN3CC4)OCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)NC1(C3CC4CCN3CC4)OCCC21

Scaffold Graph level:
C1CCC2C(C1)CC1(C3CC4CCC3CC4)CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.939

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Chemical structure download