methyl (1S,4aS,5S,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: 72d530a3-0b98-48c3-b113-94a1206735e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: methyl (1S,4aS,5S,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C2C1C(C=C2CO)O)O
• SMILES (Isomeric): COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1[C@H](C=C2CO)O)O
• InChI: InChI=1S/C11H14O6/c1-16-10(14)6-4-17-11(15)8-5(3-12)2-7(13)9(6)8/h2,4,7-9,11-13,15H,3H2,1H3/t7-,8+,9-,11-/m0/s1
• InChI Key: QMBSLGFBNUKGRJ-DKIAZLNASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₆
• Molecular Weight: 242.22 g/mol
• Exact Mass: 242.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: -1.90

Synonyms

There are no found synonyms.

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	96.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	85.98%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.54%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.75%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	84.01%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.74%	98.95%

Plants that contains it

• Aidia canthioides

Cross-Links

• PubChem: 162858170
• LOTUS: LTS0061188
• wikiData: Q105223898