3,6,6a-trimethyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one

Details

• Internal ID: bdced0df-db42-4478-a9ba-e349ae2c3fc1
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3,6,6a-trimethyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
• SMILES (Canonical): CC1C2CC=C(C2(OC1=O)C)C
• SMILES (Isomeric): CC1C2CC=C(C2(OC1=O)C)C
• InChI: InChI=1S/C10H14O2/c1-6-4-5-8-7(2)9(11)12-10(6,8)3/h4,7-8H,5H2,1-3H3
• InChI Key: ORSRMFUEDMCTJU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.50

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.79%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.81%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.83%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	82.80%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.69%	100.00%
CHEMBL1871	P10275	Androgen Receptor	82.17%	96.43%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.76%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.37%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%

Plants that contains it

• Actinidia polygama
• Cotinus coggygria
• Vaccinium angustifolium
• Vaccinium corymbosum
• Vaccinium myrtillus
• Vaccinium uliginosum

Cross-Links

• PubChem: 163010358
• LOTUS: LTS0048983
• wikiData: Q104389036