[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate

Details

• Internal ID: 94eb2a05-8a81-4e1c-9917-91e1b737ce53
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate
• SMILES (Canonical): CC=CC#CC#CC=CCOC(=O)C=C(C)C
• SMILES (Isomeric): C/C=C\C#CC#C/C=C/COC(=O)C=C(C)C
• InChI: InChI=1S/C15H16O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,10-11,13H,12H2,1-3H3/b5-4-,11-10+
• InChI Key: OXMXWBHUENSAIH-JWPKELMXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	-	0.5807	58.07%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7302	73.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5121	51.21%
P-glycoprotein inhibitior	-	0.9123	91.23%
P-glycoprotein substrate	-	0.9041	90.41%
CYP3A4 substrate	-	0.5133	51.33%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.9002	90.02%
CYP3A4 inhibition	-	0.9358	93.58%
CYP2C9 inhibition	-	0.8761	87.61%
CYP2C19 inhibition	-	0.8917	89.17%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	-	0.8290	82.90%
CYP2C8 inhibition	-	0.9185	91.85%
CYP inhibitory promiscuity	-	0.5430	54.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5657	56.57%
Carcinogenicity (trinary)	Non-required	0.5289	52.89%
Eye corrosion	+	0.9142	91.42%
Eye irritation	-	0.5453	54.53%
Skin irritation	+	0.7987	79.87%
Skin corrosion	-	0.6289	62.89%
Ames mutagenesis	+	0.5663	56.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4235	42.35%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	+	0.7213	72.13%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6596	65.96%
Acute Oral Toxicity (c)	III	0.7781	77.81%
Estrogen receptor binding	-	0.6328	63.28%
Androgen receptor binding	-	0.6273	62.73%
Thyroid receptor binding	-	0.5279	52.79%
Glucocorticoid receptor binding	-	0.4912	49.12%
Aromatase binding	+	0.6684	66.84%
PPAR gamma	-	0.5348	53.48%
Honey bee toxicity	-	0.7753	77.53%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7055	70.55%
Fish aquatic toxicity	+	0.9024	90.24%

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	94.59%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.50%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.04%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.43%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.38%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	81.07%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.82%	94.45%

Plants that contains it

• Grindelia hirsutula
• Helianthus annuus
• Tithonia pedunculata

Cross-Links

• PubChem: 90470855
• LOTUS: LTS0049179
• wikiData: Q105177978