(3-Methylidene-4-oxopentyl) 2-methylbut-2-enoate

Details

• Internal ID: 541dc4ee-0c80-48bb-859d-5922ad0f994e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (3-methylidene-4-oxopentyl) 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCCC(=C)C(=O)C
• SMILES (Isomeric): CC=C(C)C(=O)OCCC(=C)C(=O)C
• InChI: InChI=1S/C11H16O3/c1-5-8(2)11(13)14-7-6-9(3)10(4)12/h5H,3,6-7H2,1-2,4H3
• InChI Key: BYOAHAKIXHJNTC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.8896	88.96%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8009	80.09%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9357	93.57%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8716	87.16%
P-glycoprotein inhibitior	-	0.9725	97.25%
P-glycoprotein substrate	-	0.9403	94.03%
CYP3A4 substrate	-	0.5860	58.60%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.9001	90.01%
CYP3A4 inhibition	-	0.7221	72.21%
CYP2C9 inhibition	-	0.8826	88.26%
CYP2C19 inhibition	-	0.8326	83.26%
CYP2D6 inhibition	-	0.9137	91.37%
CYP1A2 inhibition	-	0.7301	73.01%
CYP2C8 inhibition	-	0.9412	94.12%
CYP inhibitory promiscuity	-	0.7321	73.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5923	59.23%
Carcinogenicity (trinary)	Non-required	0.6270	62.70%
Eye corrosion	+	0.5667	56.67%
Eye irritation	+	0.8018	80.18%
Skin irritation	+	0.7410	74.10%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5960	59.60%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5973	59.73%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6341	63.41%
Acute Oral Toxicity (c)	III	0.7765	77.65%
Estrogen receptor binding	-	0.8839	88.39%
Androgen receptor binding	-	0.6718	67.18%
Thyroid receptor binding	-	0.6994	69.94%
Glucocorticoid receptor binding	-	0.8778	87.78%
Aromatase binding	-	0.5621	56.21%
PPAR gamma	-	0.8270	82.70%
Honey bee toxicity	-	0.7959	79.59%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.8881	88.81%

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	94.88%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.00%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.28%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.77%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.06%	94.33%
CHEMBL2581	P07339	Cathepsin D	80.28%	98.95%

Plants that contains it

• Chamaemelum nobile

Cross-Links

• PubChem: 162866176
• LOTUS: LTS0028028
• wikiData: Q104949624