Summary

IMPPAT Phytochemical identifier: IMPHY001467

Phytochemical name: Aspidofractinine-3-carboxylic acid, methyl ester, (2alpha,3beta,5alpha)-

Synonymous chemical names:
kopsinine

External chemical identifiers:
CID:160525

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Chemical structure information

SMILES:
COC(=O)[C@@H]1C[C@@]23CCCN4C3[C@@]3([C@]1(CC2)Nc1c3cccc1)CC4

InChI:
InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18?,19+,20+,21+/m0/s1

InChIKey:
IYLRRIUNGGQRTN-GKCDKPGPSA-N

DeepSMILES:
COC=O)[C@@H]C[C@]CCCNC6[C@@][C@]%10CC%10))Ncc5cccc6))))))))CC5

Functional groups:
CN(C)C, COC(C)=O, cNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC13CCC4(CCCN5CCC21C54)CC3

Scaffold Graph/Node level:
C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)CC3

Scaffold Graph level:
C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)CC3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidofractine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.048

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Chemical structure download