(2Z,8E)-2,8-Decadiene-4,6-diynoic acid methyl ester

Details

• Internal ID: 79d8e5d4-025d-4574-bd32-433f01e25890
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl (2Z,8E)-deca-2,8-dien-4,6-diynoate
• SMILES (Canonical): CC=CC#CC#CC=CC(=O)OC
• SMILES (Isomeric): C/C=C/C#CC#C/C=C\C(=O)OC
• InChI: InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9-
• InChI Key: GXPDZHWFJLUFGY-YKNGABIKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₂
• Molecular Weight: 174.20 g/mol
• Exact Mass: 174.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• (2Z,8E)-2,8-Decadiene-4,6-diynoic acid methyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.6517	65.17%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6115	61.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.9599	95.99%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8625	86.25%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.9559	95.59%
CYP3A4 substrate	-	0.5820	58.20%
CYP2C9 substrate	-	0.5885	58.85%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.9696	96.96%
CYP2C9 inhibition	-	0.9195	91.95%
CYP2C19 inhibition	-	0.9357	93.57%
CYP2D6 inhibition	-	0.9695	96.95%
CYP1A2 inhibition	-	0.7917	79.17%
CYP2C8 inhibition	-	0.9312	93.12%
CYP inhibitory promiscuity	-	0.8674	86.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6747	67.47%
Carcinogenicity (trinary)	Non-required	0.6387	63.87%
Eye corrosion	+	0.9747	97.47%
Eye irritation	+	0.7967	79.67%
Skin irritation	+	0.8380	83.80%
Skin corrosion	+	0.7137	71.37%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5498	54.98%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5663	56.63%
skin sensitisation	+	0.8692	86.92%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.7541	75.41%
Acute Oral Toxicity (c)	III	0.7606	76.06%
Estrogen receptor binding	-	0.7594	75.94%
Androgen receptor binding	-	0.7866	78.66%
Thyroid receptor binding	-	0.5162	51.62%
Glucocorticoid receptor binding	-	0.5848	58.48%
Aromatase binding	-	0.6267	62.67%
PPAR gamma	-	0.8108	81.08%
Honey bee toxicity	-	0.7956	79.56%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.6763	67.63%

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	89.18%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.61%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.28%	99.17%

Plants that contains it

• Erigeron canadensis
• Erigeron philadelphicus
• Solidago altissima
• Solidago decurrens
• Tripleurospermum inodorum

Cross-Links

• PubChem: 91753646
• NPASS: NPC245012
• LOTUS: LTS0141392
• wikiData: Q105023282