(3S,3aR,7S,8aR)-3,3a,4,7,8,8a-Hexahydro-6-(2-hydroxyethyl)-3,7-dimethyl-2H-cyclohepta[b]furan-2-one

Details

• Internal ID: 7e353eb2-636e-4f4b-9949-563c6db879c6
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,3aR,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
• SMILES (Canonical): CC1CC2C(CC=C1CCO)C(C(=O)O2)C
• SMILES (Isomeric): C[C@H]1C[C@@H]2[C@H](CC=C1CCO)[C@@H](C(=O)O2)C
• InChI: InChI=1S/C13H20O3/c1-8-7-12-11(9(2)13(15)16-12)4-3-10(8)5-6-14/h3,8-9,11-12,14H,4-7H2,1-2H3/t8-,9-,11+,12+/m0/s1
• InChI Key: MOXJTUNOIGNZKZ-GAIPPQHRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.70

Synonyms

• (3S,3aR,7S,8aR)-3,3a,4,7,8,8a-Hexahydro-6-(2-hydroxyethyl)-3,7-dimethyl-2H-cyclohepta[b]furan-2-one
• 935875-77-7

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.99%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.90%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.15%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.14%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.99%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.87%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.88%	95.56%
CHEMBL2581	P07339	Cathepsin D	80.15%	98.95%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 16070592
• LOTUS: LTS0179820
• wikiData: Q105169224