Summary

IMPPAT Phytochemical identifier: IMPHY000526

Phytochemical name: Gentiocrucine

Synonymous chemical names:
gentiocrucine

Chemical structure information

SMILES:
N/C=C/1C(=O)CCOC1=O

InChI:
InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3+

InChIKey:
JCVFDMOXFXJTSJ-ONEGZZNKSA-N

DeepSMILES:
N/C=CC=O)CCOC6=O

Functional groups:
N/C=C1C(=O)CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)CCOC1=O

Scaffold Graph/Node level:
CC1C(O)CCOC1O

Scaffold Graph level:
CC1CCCC(C)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Delta valerolactones

NP-Likeness score: 0.928

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Chemical structure download