[1,11-Bis(furan-3-yl)-4,8-dimethylundec-3-en-6-yl] acetate

Details

• Internal ID: 51e7bd9c-9049-4ee3-9917-3e2ac9b17a3f
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: [1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-yl] acetate
• SMILES (Canonical): CC(CCCC1=COC=C1)CC(CC(=CCCC2=COC=C2)C)OC(=O)C
• SMILES (Isomeric): CC(CCCC1=COC=C1)CC(CC(=CCCC2=COC=C2)C)OC(=O)C
• InChI: InChI=1S/C23H32O4/c1-18(6-4-8-21-10-12-25-16-21)14-23(27-20(3)24)15-19(2)7-5-9-22-11-13-26-17-22/h6,10-13,16-17,19,23H,4-5,7-9,14-15H2,1-3H3
• InChI Key: FTIFGDQWFHYSPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₄
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.12
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.5352	53.52%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6431	64.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7593	75.93%
OATP1B3 inhibitior	+	0.8934	89.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8705	87.05%
P-glycoprotein inhibitior	+	0.7489	74.89%
P-glycoprotein substrate	-	0.5521	55.21%
CYP3A4 substrate	+	0.6224	62.24%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8502	85.02%
CYP3A4 inhibition	-	0.6393	63.93%
CYP2C9 inhibition	-	0.7184	71.84%
CYP2C19 inhibition	-	0.6427	64.27%
CYP2D6 inhibition	-	0.8619	86.19%
CYP1A2 inhibition	-	0.5289	52.89%
CYP2C8 inhibition	-	0.6092	60.92%
CYP inhibitory promiscuity	+	0.5202	52.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7428	74.28%
Carcinogenicity (trinary)	Non-required	0.5992	59.92%
Eye corrosion	-	0.9615	96.15%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.6899	68.99%
Skin corrosion	-	0.9784	97.84%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8580	85.80%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7642	76.42%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5333	53.33%
Acute Oral Toxicity (c)	III	0.7568	75.68%
Estrogen receptor binding	+	0.5534	55.34%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5730	57.30%
Glucocorticoid receptor binding	+	0.6879	68.79%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6865	68.65%
Honey bee toxicity	-	0.8881	88.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9944	99.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.87%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.23%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.22%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.34%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.91%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.31%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.42%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.05%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.00%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.38%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.19%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163031221
• LOTUS: LTS0046640
• wikiData: Q105001053