Summary

IMPPAT Phytochemical identifier: IMPHY000910

Phytochemical name: Genipin

Synonymous chemical names:
genipin

External chemical identifiers:
CID:442424, ChEMBL:CHEMBL459016, ChEBI:5298, ZINC:ZINC000001681500, FDASRS:A3V2NE52YG, SureChEMBL:SCHEMBL34249, MolPort-009-684-194

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O

InChI:
InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1

InChIKey:
AZKVWQKMDGGDSV-BCMRRPTOSA-N

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@@H]6CC=C5CO)))))))O

Functional groups:
CC=C(C)C, CO, COC(=O)C1=CO[C@@H](O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2COC=CC2C1

Scaffold Graph/Node level:
C1CC2CCOCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.927

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Chemical structure download