Methyl 5-ethylidene-2,3-dimethyl-6-oxooxane-2-carboxylate

Details

• Internal ID: 73f52cdb-1755-497c-b579-cdb38004de4d
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: methyl 5-ethylidene-2,3-dimethyl-6-oxooxane-2-carboxylate
• SMILES (Canonical): CC=C1CC(C(OC1=O)(C)C(=O)OC)C
• SMILES (Isomeric): CC=C1CC(C(OC1=O)(C)C(=O)OC)C
• InChI: InChI=1S/C11H16O4/c1-5-8-6-7(2)11(3,10(13)14-4)15-9(8)12/h5,7H,6H2,1-4H3
• InChI Key: QOGMUCMPFUUPLG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9675	96.75%
Caco-2	+	0.6723	67.23%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6965	69.65%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8966	89.66%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9582	95.82%
P-glycoprotein inhibitior	-	0.9507	95.07%
P-glycoprotein substrate	-	0.9108	91.08%
CYP3A4 substrate	+	0.5512	55.12%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	-	0.8956	89.56%
CYP2C9 inhibition	-	0.9599	95.99%
CYP2C19 inhibition	-	0.8138	81.38%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.7921	79.21%
CYP2C8 inhibition	-	0.9143	91.43%
CYP inhibitory promiscuity	-	0.8662	86.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8354	83.54%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9576	95.76%
Eye irritation	+	0.5490	54.90%
Skin irritation	-	0.6364	63.64%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5668	56.68%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5730	57.30%
skin sensitisation	-	0.6918	69.18%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6815	68.15%
Acute Oral Toxicity (c)	III	0.5848	58.48%
Estrogen receptor binding	-	0.6894	68.94%
Androgen receptor binding	-	0.6782	67.82%
Thyroid receptor binding	-	0.8186	81.86%
Glucocorticoid receptor binding	-	0.8453	84.53%
Aromatase binding	-	0.6824	68.24%
PPAR gamma	-	0.8837	88.37%
Honey bee toxicity	-	0.8128	81.28%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9256	92.56%

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	97.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.41%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	86.28%	98.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.39%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.25%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.97%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.06%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.52%	85.14%

Plants that contains it

• Ligularia dentata

Cross-Links

• PubChem: 85303809
• LOTUS: LTS0072275
• wikiData: Q105224885