Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: beaf2999-06a6-44d8-8c8d-6277157a09ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C2C1CC=C2CO)O
• SMILES (Isomeric): COC(=O)C1=COC(C2C1CC=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
• InChI Key: AZKVWQKMDGGDSV-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.70

Synonyms

• Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester
• MFCD00888600
• 1,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl ester
• SCHEMBL9609096
• CHEBI:94318
• AZKVWQKMDGGDSV-UHFFFAOYSA-N
• HMS3330G16
• BCP27713
• Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, [1R-(1.alpha.,4a.alpha.,7a.alpha.)]-
• Cyclopenta[c]pyran-4-carboxylic acid, 1,4a.alpha.,5,7a.alpha.-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester
• NSC49633
• NSC-49633
• AKOS015902656
• LS-13965
• SY015025
• BRD-A04308630-001-01-6
• Q27166138
• Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.70%	83.82%
CHEMBL4208	P20618	Proteasome component C5	85.03%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.89%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.12%	97.09%
CHEMBL5028	O14672	ADAM10	81.70%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.10%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.54%	86.92%

Plants that contains it

• Eucommia ulmoides
• Gardenia jasminoides
• Garrya elliptica
• Genipa americana
• Rothmannia globosa

Cross-Links

• PubChem: 23340
• LOTUS: LTS0072976
• wikiData: Q27166138