7-Deoxyloganetin

Details

• Internal ID: c1a7d5d7-0153-40ea-a5b9-36832016c103
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): CC1CCC2C1C(OC=C2C(=O)OC)O
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O
• InChI: InChI=1S/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1
• InChI Key: GGFAHFSRIITJIJ-NONSRLQASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.60

Synonyms

• methyl 7-deoxyloganetate
• CHEBI:76849
• C20790
• Q27146373
• methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• methyl (1S,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[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
CHEMBL4040	P28482	MAP kinase ERK2	97.72%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.08%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.46%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.33%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.85%	97.09%
CHEMBL2581	P07339	Cathepsin D	80.98%	98.95%
CHEMBL5028	O14672	ADAM10	80.59%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.13%	86.33%

Plants that contains it

• Hydrangea macrophylla

Cross-Links

• PubChem: 10262598
• LOTUS: LTS0122992
• wikiData: Q27146373