(3Z,6R,9Z,11R,13R)-11-(hydroxymethyl)-6,13-dimethyl-1,7-dioxacyclotrideca-3,9-diene-2,8-dione

Details

• Internal ID: 34f12f02-980a-45b1-8b98-ed43adaa0ae3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (3Z,6R,9Z,11R,13R)-11-(hydroxymethyl)-6,13-dimethyl-1,7-dioxacyclotrideca-3,9-diene-2,8-dione
• SMILES (Canonical): CC1CC=CC(=O)OC(CC(C=CC(=O)O1)CO)C
• SMILES (Isomeric): C[C@@H]1C/C=C\C(=O)O[C@@H](C[C@H](/C=C\C(=O)O1)CO)C
• InChI: InChI=1S/C14H20O5/c1-10-4-3-5-13(16)19-11(2)8-12(9-15)6-7-14(17)18-10/h3,5-7,10-12,15H,4,8-9H2,1-2H3/b5-3-,7-6-/t10-,11-,12+/m1/s1
• InChI Key: YKNKDKHJZIUQBL-GGEDSSHMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.70

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
CHEMBL3137262	O60341	LSD1/CoREST complex	89.73%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.49%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.48%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.71%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.13%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.92%	97.25%

Plants that contains it

• Artemisia reptans

Cross-Links

• PubChem: 101670023
• LOTUS: LTS0152888
• wikiData: Q105247165