Summary

IMPPAT Phytochemical identifier: IMPHY003782

Phytochemical name: Indicine

Synonymous chemical names:
indicine, indicinine

External chemical identifiers:
CID:73614, ChEMBL:CHEMBL471483, ChEBI:5897, ZINC:ZINC000000525679, FDASRS:T82SFG1584, SureChEMBL:SCHEMBL166614, MolPort-002-526-806

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Chemical structure information

SMILES:
O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O

InChI:
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1

InChIKey:
SFVVQRJOGUKCEG-XTWPYSKKSA-N

DeepSMILES:
O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@@H]O)C))CC)C))O

Functional groups:
CC=C(C)C, CN(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.054

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Chemical structure download