Summary

IMPPAT Phytochemical identifier: IMPHY000250

Phytochemical name: Secodine

Synonymous chemical names:
secodine

External chemical identifiers:
CID:101967023, ZINC:ZINC000014693887

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Chemical structure information

SMILES:
COC(=O)C(=C)c1[nH]c2c(c1CCN1CCC=C(C1)CC)cccc2

InChI:
InChI=1S/C21H26N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,8-10,22H,2,4,7,11-14H2,1,3H3

InChIKey:
WWMXJSGSUURDQK-UHFFFAOYSA-N

DeepSMILES:
COC=O)C=C)c[nH]ccc5CCNCCC=CC6)CC))))))))))cccc6

Functional groups:
CC=C(C)C, CN(C)C, cC(=C)C(=O)OC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCN(CCc2c[nH]c3ccccc23)CC1

Scaffold Graph/Node level:
C1CCN(CCC2CNC3CCCCC23)CC1

Scaffold Graph level:
C1CCC(CCC2CCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Tryptamines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.045

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Chemical structure download