(3R,3aR)-3-(furan-2-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one

Details

• Internal ID: f444d01b-bb7e-4e81-bed0-a1c4da692803
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: (3R,3aR)-3-(furan-2-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
• SMILES (Canonical): CC1=C2C(=O)OC(C2(CCC1)C)C3=CC=CO3
• SMILES (Isomeric): CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=CC=CO3
• InChI: InChI=1S/C14H16O3/c1-9-5-3-7-14(2)11(9)13(15)17-12(14)10-6-4-8-16-10/h4,6,8,12H,3,5,7H2,1-2H3/t12-,14+/m0/s1
• InChI Key: WPNOWVWMZUYEQO-GXTWGEPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 2.50

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	96.00%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.26%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.07%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.97%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.48%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.29%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.04%	93.04%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.92%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.58%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.61%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.37%	94.00%

Plants that contains it

• Dictamnus dasycarpus

Cross-Links

• PubChem: 163073581
• LOTUS: LTS0128714
• wikiData: Q105310078