Summary

IMPPAT Phytochemical identifier: IMPHY001048

Phytochemical name: Isococculidine

Synonymous chemical names:
isococculidine

External chemical identifiers:
CID:442300, ChEBI:5999

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Chemical structure information

SMILES:
CO[C@H]1C=C[C@@H]2[C@]3(C1)N(CC2)CCc1c3cc(OC)cc1

InChI:
InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/t14-,16?,18-/m0/s1

InChIKey:
FWXCNFQLKQCXQP-NIQRUEKDSA-N

DeepSMILES:
CO[C@H]C=C[C@@H][C@]C6)NCC5))CCcc6ccOC))cc6

Functional groups:
CC=CC, CN(C)C, COC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCN3CCc4ccccc4C23CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CCC3CCCCC321

Scaffold Graph level:
C1CCC2C(C1)CCC1CCC3CCCCC312

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Erythrina alkaloids

ClassyFire Subclass: Erythrinanes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 1.724

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Chemical structure download