2,12-Tridecadiene-4,6,8,10-tetrayne-1-ol acetate

Details

• Internal ID: 3b4adff4-fd40-4b09-9daa-4fd044f78e68
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC#CC#CC#CC#CC=C
• SMILES (Isomeric): CC(=O)OC/C=C/C#CC#CC#CC#CC=C
• InChI: InChI=1S/C15H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3,12-13H,1,14H2,2H3/b13-12+
• InChI Key: AJZOQSMJILGSCH-OUKQBFOZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₂
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (E)-2,12-Tridecadiene-4,6,8,10-tetryn-1-ol acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	-	0.5240	52.40%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6210	62.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7324	73.24%
P-glycoprotein inhibitior	-	0.9194	91.94%
P-glycoprotein substrate	-	0.9591	95.91%
CYP3A4 substrate	-	0.5295	52.95%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.8943	89.43%
CYP2C9 inhibition	-	0.8967	89.67%
CYP2C19 inhibition	-	0.8807	88.07%
CYP2D6 inhibition	-	0.9560	95.60%
CYP1A2 inhibition	-	0.6106	61.06%
CYP2C8 inhibition	-	0.9202	92.02%
CYP inhibitory promiscuity	-	0.8180	81.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5857	58.57%
Carcinogenicity (trinary)	Non-required	0.6318	63.18%
Eye corrosion	+	0.9840	98.40%
Eye irritation	-	0.8150	81.50%
Skin irritation	+	0.9312	93.12%
Skin corrosion	+	0.6473	64.73%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7026	70.26%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6303	63.03%
skin sensitisation	+	0.7079	70.79%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.7466	74.66%
Acute Oral Toxicity (c)	II	0.8097	80.97%
Estrogen receptor binding	-	0.7759	77.59%
Androgen receptor binding	-	0.7170	71.70%
Thyroid receptor binding	-	0.4888	48.88%
Glucocorticoid receptor binding	+	0.5479	54.79%
Aromatase binding	+	0.6269	62.69%
PPAR gamma	+	0.6428	64.28%
Honey bee toxicity	-	0.8171	81.71%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9447	94.47%

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	94.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.09%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	82.26%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.41%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.64%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.45%	89.34%

Plants that contains it

• Allium ampeloprasum
• Bidens rubifolia
• Coreopsis nuecensis
• Coreopsis verticillata
• Dahlia sherffii
• Dahlia tubulata

Cross-Links

• PubChem: 14729084
• NPASS: NPC130401
• LOTUS: LTS0073098
• wikiData: Q104913491