Summary

IMPPAT Phytochemical identifier: IMPHY010975

Phytochemical name: [(7S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2-hydroxy-3-methylbutanoate

Synonymous chemical names:
acetyl indicine, acetylindicine

External chemical identifiers:
CID:5315902

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Chemical structure information

SMILES:
CC(=O)OC(C(C(=O)OCC1=CCN2C1[C@@H](O)CC2)(C(C)C)O)C

InChI:
InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11?,14-,15?,17?/m0/s1

InChIKey:
YFQPDKABPCMKCA-VIPIRMQFSA-N

DeepSMILES:
CC=O)OCCC=O)OCC=CCNC5[C@@H]O)CC5)))))))))))CC)C))O))C

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: 2.094

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Chemical structure download