Summary

IMPPAT Phytochemical identifier: IMPHY002094

Phytochemical name: Triacetylindicine

Synonymous chemical names:
triacetyl indicine

External chemical identifiers:
CID:121513836, FDASRS:P013Z0S0YI

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Chemical structure information

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

InChI:
InChI=1S/C21H31NO8/c1-12(2)21(30-16(6)25,13(3)28-14(4)23)20(26)27-11-17-7-9-22-10-8-18(19(17)22)29-15(5)24/h7,12-13,18-19H,8-11H2,1-6H3/t13-,18+,19+,21+/m0/s1

InChIKey:
KUYONALXCVNWJX-PTMNIEHFSA-N

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

Functional groups:
CC(=O)OC, CC=C(C)C, CN(C)C, 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: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.415

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Chemical structure download