[2-(4,6-Dimethyloct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

Details

• Internal ID: 27ce283f-a40a-4c51-a50f-1b2f1009d7b4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [2-(4,6-dimethyloct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
• InChI: InChI=1S/C25H38O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-10,15,19-22,25-27H,11-14,16H2,1-5H3
• InChI Key: OHRGHFXATDKGOV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₆
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.26683893 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

• DMA15668

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7453	74.53%
Caco-2	-	0.6395	63.95%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8783	87.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8487	84.87%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8937	89.37%
P-glycoprotein inhibitior	+	0.7781	77.81%
P-glycoprotein substrate	+	0.5585	55.85%
CYP3A4 substrate	+	0.6382	63.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9097	90.97%
CYP3A4 inhibition	-	0.6193	61.93%
CYP2C9 inhibition	-	0.8967	89.67%
CYP2C19 inhibition	-	0.8089	80.89%
CYP2D6 inhibition	-	0.8870	88.70%
CYP1A2 inhibition	-	0.8137	81.37%
CYP2C8 inhibition	-	0.6997	69.97%
CYP inhibitory promiscuity	-	0.9424	94.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9528	95.28%
Carcinogenicity (trinary)	Non-required	0.7195	71.95%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9515	95.15%
Skin irritation	-	0.6960	69.60%
Skin corrosion	-	0.9552	95.52%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8999	89.99%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8804	88.04%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4813	48.13%
Acute Oral Toxicity (c)	III	0.6355	63.55%
Estrogen receptor binding	+	0.6025	60.25%
Androgen receptor binding	-	0.6605	66.05%
Thyroid receptor binding	-	0.5201	52.01%
Glucocorticoid receptor binding	+	0.6469	64.69%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5796	57.96%
Honey bee toxicity	-	0.8169	81.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8325	83.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.45%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.03%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.90%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.19%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.03%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.86%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.73%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	81.51%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.98%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.52%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.34%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72772931
• LOTUS: LTS0067237
• wikiData: Q104193372