Methyl 2-(5-dec-9-enyl-2-oxooxolan-3-yl)acetate

Details

• Internal ID: 621c75c0-6c64-41ad-b1a2-7fd0efccf6bd
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: methyl 2-(5-dec-9-enyl-2-oxooxolan-3-yl)acetate
• SMILES (Canonical): COC(=O)CC1CC(OC1=O)CCCCCCCCC=C
• SMILES (Isomeric): COC(=O)CC1CC(OC1=O)CCCCCCCCC=C
• InChI: InChI=1S/C17H28O4/c1-3-4-5-6-7-8-9-10-11-15-12-14(17(19)21-15)13-16(18)20-2/h3,14-15H,1,4-13H2,2H3
• InChI Key: JETQBRJUYZNEII-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9782	97.82%
Caco-2	-	0.5229	52.29%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7848	78.48%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5523	55.23%
P-glycoprotein inhibitior	-	0.7543	75.43%
P-glycoprotein substrate	-	0.6825	68.25%
CYP3A4 substrate	+	0.5719	57.19%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.8533	85.33%
CYP3A4 inhibition	-	0.8743	87.43%
CYP2C9 inhibition	-	0.9024	90.24%
CYP2C19 inhibition	-	0.7264	72.64%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.7081	70.81%
CYP2C8 inhibition	-	0.7725	77.25%
CYP inhibitory promiscuity	-	0.8824	88.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.7340	73.40%
Eye corrosion	-	0.8642	86.42%
Eye irritation	+	0.5362	53.62%
Skin irritation	-	0.6791	67.91%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8361	83.61%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5104	51.04%
skin sensitisation	-	0.8523	85.23%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6626	66.26%
Acute Oral Toxicity (c)	III	0.7200	72.00%
Estrogen receptor binding	+	0.5802	58.02%
Androgen receptor binding	-	0.5325	53.25%
Thyroid receptor binding	+	0.6699	66.99%
Glucocorticoid receptor binding	+	0.7556	75.56%
Aromatase binding	-	0.7387	73.87%
PPAR gamma	+	0.6211	62.11%
Honey bee toxicity	-	0.8674	86.74%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6062	60.62%
Fish aquatic toxicity	+	0.9601	96.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.19%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.96%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.25%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.98%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.43%	91.19%
CHEMBL220	P22303	Acetylcholinesterase	82.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.07%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.64%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.73%	89.00%

Plants that contains it

• Sextonia rubra

Cross-Links

• PubChem: 162820218
• LOTUS: LTS0018461
• wikiData: Q104169450