3-Ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one

Details

• Internal ID: b02f4dc2-f399-4708-a2b7-20cbfbf3e8a9
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: 3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one
• SMILES (Canonical): CCOC1C2CC(=O)CC(C2CO1)(C)C
• SMILES (Isomeric): CCOC1C2CC(=O)CC(C2CO1)(C)C
• InChI: InChI=1S/C12H20O3/c1-4-14-11-9-5-8(13)6-12(2,3)10(9)7-15-11/h9-11H,4-7H2,1-3H3
• InChI Key: WXXRZUXRKRIXTA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.8827	88.27%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6106	61.06%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9386	93.86%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8554	85.54%
P-glycoprotein inhibitior	-	0.8489	84.89%
P-glycoprotein substrate	-	0.9082	90.82%
CYP3A4 substrate	+	0.5765	57.65%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8142	81.42%
CYP3A4 inhibition	-	0.9312	93.12%
CYP2C9 inhibition	-	0.6821	68.21%
CYP2C19 inhibition	+	0.5267	52.67%
CYP2D6 inhibition	-	0.9196	91.96%
CYP1A2 inhibition	-	0.8641	86.41%
CYP2C8 inhibition	-	0.9041	90.41%
CYP inhibitory promiscuity	-	0.8304	83.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5548	55.48%
Eye corrosion	-	0.9501	95.01%
Eye irritation	+	0.6158	61.58%
Skin irritation	-	0.8801	88.01%
Skin corrosion	-	0.9620	96.20%
Ames mutagenesis	+	0.5436	54.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6154	61.54%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.5740	57.40%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7437	74.37%
Acute Oral Toxicity (c)	III	0.7278	72.78%
Estrogen receptor binding	-	0.7835	78.35%
Androgen receptor binding	-	0.7765	77.65%
Thyroid receptor binding	-	0.5359	53.59%
Glucocorticoid receptor binding	-	0.8529	85.29%
Aromatase binding	-	0.8913	89.13%
PPAR gamma	-	0.7335	73.35%
Honey bee toxicity	-	0.6943	69.43%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9714	97.14%

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	93.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.15%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.47%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.39%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.14%	94.45%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.92%	95.71%

Plants that contains it

• Gardenia jasminoides

Cross-Links

• PubChem: 75089384
• LOTUS: LTS0002697
• wikiData: Q105321917