Summary

IMPPAT Phytochemical identifier: IMPHY008805

Phytochemical name: Quebrachamine

Synonymous chemical names:
(-)quebrachamine, quebrachamine

External chemical identifiers:
CID:92990, ChEMBL:CHEMBL552709, ChEBI:110, FDASRS:7M37I29KEU, SureChEMBL:SCHEMBL3412706

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Chemical structure information

SMILES:
CC[C@@]12CCCN(C2)CCc2c(CC1)[nH]c1c2cccc1

InChI:
InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/t19-/m1/s1

InChIKey:
FDNDLNFGITWTOZ-LJQANCHMSA-N

DeepSMILES:
CC[C@]CCCNC6)CCccCC%11))[nH]cc5cccc6

Functional groups:
CN(C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)CCC1CCCN(CC3)C1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3

Scaffold Graph level:
C1CC2CCC3CC4CCCCC4C3CCC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Quebrachamine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 0.827

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Chemical structure download