[(E)-3-oxotetradec-6-en-8,10,12-triynyl] 3-methylbutanoate

Details

• Internal ID: 8a34404b-9413-42d1-8996-4546bf5e972c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(E)-3-oxotetradec-6-en-8,10,12-triynyl] 3-methylbutanoate
• SMILES (Canonical): CC#CC#CC#CC=CCCC(=O)CCOC(=O)CC(C)C
• SMILES (Isomeric): CC#CC#CC#C/C=C/CCC(=O)CCOC(=O)CC(C)C
• InChI: InChI=1S/C19H22O3/c1-4-5-6-7-8-9-10-11-12-13-18(20)14-15-22-19(21)16-17(2)3/h10-11,17H,12-16H2,1-3H3/b11-10+
• InChI Key: WMXIJAYFGVPAFS-ZHACJKMWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₃
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.15689456 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	+	0.5307	53.07%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8196	81.96%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8596	85.96%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6130	61.30%
P-glycoprotein inhibitior	-	0.7681	76.81%
P-glycoprotein substrate	-	0.8257	82.57%
CYP3A4 substrate	+	0.5716	57.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.7891	78.91%
CYP2C9 inhibition	-	0.7649	76.49%
CYP2C19 inhibition	-	0.7890	78.90%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.7331	73.31%
CYP2C8 inhibition	-	0.8405	84.05%
CYP inhibitory promiscuity	-	0.7491	74.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5666	56.66%
Carcinogenicity (trinary)	Non-required	0.5464	54.64%
Eye corrosion	+	0.7287	72.87%
Eye irritation	-	0.9314	93.14%
Skin irritation	-	0.6360	63.60%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4493	44.93%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5551	55.51%
skin sensitisation	+	0.4836	48.36%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5324	53.24%
Acute Oral Toxicity (c)	III	0.4506	45.06%
Estrogen receptor binding	-	0.7384	73.84%
Androgen receptor binding	-	0.6444	64.44%
Thyroid receptor binding	+	0.6307	63.07%
Glucocorticoid receptor binding	+	0.6438	64.38%
Aromatase binding	+	0.6489	64.89%
PPAR gamma	-	0.6341	63.41%
Honey bee toxicity	-	0.8464	84.64%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9615	96.15%

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	95.19%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.77%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.07%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.44%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.43%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.31%	96.47%
CHEMBL2581	P07339	Cathepsin D	83.14%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.27%	94.33%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 14409595
• LOTUS: LTS0047886
• wikiData: Q105308898