(8,9-Dihydroxy-2-oxo-10-propyloxecan-3-yl) hexa-2,4-dienoate

Details

• Internal ID: a00df0ef-abee-4af1-abfb-4cc708082341
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (8,9-dihydroxy-2-oxo-10-propyloxecan-3-yl) hexa-2,4-dienoate
• InChI: InChI=1S/C18H28O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-6,12-15,17,19,21H,4,7-11H2,1-2H3
• InChI Key: FMVRTWDUGYFHPQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₆
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.18858861 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8394	83.94%
Caco-2	+	0.5203	52.03%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7493	74.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8661	86.61%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6597	65.97%
P-glycoprotein inhibitior	-	0.6360	63.60%
P-glycoprotein substrate	-	0.6965	69.65%
CYP3A4 substrate	+	0.5765	57.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8939	89.39%
CYP3A4 inhibition	-	0.5131	51.31%
CYP2C9 inhibition	-	0.9066	90.66%
CYP2C19 inhibition	-	0.7256	72.56%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	-	0.8101	81.01%
CYP2C8 inhibition	-	0.8147	81.47%
CYP inhibitory promiscuity	-	0.9741	97.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.7122	71.22%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.9545	95.45%
Skin irritation	-	0.7305	73.05%
Skin corrosion	-	0.9270	92.70%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5281	52.81%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5976	59.76%
skin sensitisation	-	0.8648	86.48%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6635	66.35%
Acute Oral Toxicity (c)	III	0.4441	44.41%
Estrogen receptor binding	+	0.5830	58.30%
Androgen receptor binding	-	0.5550	55.50%
Thyroid receptor binding	-	0.6811	68.11%
Glucocorticoid receptor binding	-	0.5154	51.54%
Aromatase binding	-	0.7458	74.58%
PPAR gamma	-	0.7888	78.88%
Honey bee toxicity	-	0.9265	92.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9467	94.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.74%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.90%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.27%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	86.67%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	86.42%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.95%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.75%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.21%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.21%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.02%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.85%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.08%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	81.34%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.14%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75052009
• LOTUS: LTS0151106
• wikiData: Q104166550