Summary

IMPPAT Phytochemical identifier: IMPHY013016

Phytochemical name: Cinchonicinol

Synonymous chemical names:
cinchonicinol

External chemical identifiers:
CID:10469865, ZINC:ZINC000014684830, SureChEMBL:SCHEMBL11289121

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Chemical structure information

SMILES:
C=C[C@H]1CNCC[C@H]1CC[C@@H](c1ccnc2c1cccc2)O

InChI:
InChI=1S/C19H24N2O/c1-2-14-13-20-11-9-15(14)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18/h2-6,10,12,14-15,19-20,22H,1,7-9,11,13H2/t14-,15+,19-/m0/s1

InChIKey:
IIBQKFKYTJHZOZ-KHYOSLBOSA-N

DeepSMILES:
C=C[C@H]CNCC[C@H]6CC[C@@H]cccncc6cccc6))))))))))O

Functional groups:
C=CC, CNC, CO, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(CCCC3CCNCC3)ccnc2c1

Scaffold Graph/Node level:
C(CC1CCNCC1)CC1CCNC2CCCCC12

Scaffold Graph level:
C1CCC(CCCC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: 4-quinolinemethanols

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP-Likeness score: 0.878

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Chemical structure download