Genipin
methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular Identity
Genipin
methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 442424
Genipin is an iridoid monoterpenoid. It has a role as an uncoupling protein inhibitor, an antioxidant, a cross-linking reagent, a hepatotoxic agent, an anti-inflammatory agent and an apoptosis inhibitor.
2D Structure
Properties
C11H14O5
Molecular Formula
226.23
Molecular Weight
g/mol
226.0841
Exact Mass
Da
-0.7
XLogP
Drug-like (Lipinski: < 5)
76
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
357
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Genipin6902-77-8(+)-Genipinmethyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylateA3V2NE52YGDTXSID30894999methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylateRefChem:142877DTXCID601324556636-196-51,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl esterMFCD00888600ST080860methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylateCHEBI:5298
Data from PubChem (NCBI)
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Drug Network
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