[(2S,3E,6E,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,6,8-trien-2-yl] acetate

Details

• Internal ID: 727a76ea-28d2-4248-89de-587d032d3682
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2S,3E,6E,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,6,8-trien-2-yl] acetate
• SMILES (Canonical): CC(=CC(CC1=COC=C1)OC(=O)C)CC=CC(=CCCC2=COC=C2)C
• SMILES (Isomeric): C/C(=C\[C@H](CC1=COC=C1)OC(=O)C)/C/C=C/C(=C/CCC2=COC=C2)/C
• InChI: InChI=1S/C23H28O4/c1-18(7-5-9-21-10-12-25-16-21)6-4-8-19(2)14-23(27-20(3)24)15-22-11-13-26-17-22/h4,6-7,10-14,16-17,23H,5,8-9,15H2,1-3H3/b6-4+,18-7+,19-14+/t23-/m1/s1
• InChI Key: SQBWRPUXDPULSZ-HKOLVMHISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₄
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.82
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 10

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	+	0.6542	65.42%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6341	63.41%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.7898	78.98%
OATP1B3 inhibitior	+	0.8818	88.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9312	93.12%
P-glycoprotein inhibitior	+	0.7716	77.16%
P-glycoprotein substrate	-	0.7421	74.21%
CYP3A4 substrate	+	0.6015	60.15%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	-	0.7126	71.26%
CYP2C9 inhibition	-	0.7404	74.04%
CYP2C19 inhibition	-	0.6609	66.09%
CYP2D6 inhibition	-	0.8752	87.52%
CYP1A2 inhibition	-	0.5333	53.33%
CYP2C8 inhibition	+	0.6235	62.35%
CYP inhibitory promiscuity	+	0.5195	51.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.5774	57.74%
Eye corrosion	-	0.9614	96.14%
Eye irritation	-	0.9399	93.99%
Skin irritation	-	0.6827	68.27%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8568	85.68%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7102	71.02%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5396	53.96%
Acute Oral Toxicity (c)	III	0.7758	77.58%
Estrogen receptor binding	+	0.6122	61.22%
Androgen receptor binding	-	0.5762	57.62%
Thyroid receptor binding	+	0.5452	54.52%
Glucocorticoid receptor binding	+	0.6771	67.71%
Aromatase binding	+	0.6109	61.09%
PPAR gamma	+	0.7314	73.14%
Honey bee toxicity	-	0.8463	84.63%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9848	98.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.37%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.72%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	94.30%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.31%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.57%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163190482
• LOTUS: LTS0121227
• wikiData: Q105257757