Tetradeca-2,8,10-trien-4,6-diyne-1,14-diol

Details

• Internal ID: 93f946d0-9585-4c22-a0cd-1c399e3f58f4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: tetradeca-2,8,10-trien-4,6-diyne-1,14-diol
• InChI: InChI=1S/C14H16O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1,3,5,7,10,12,15-16H,9,11,13-14H2
• InChI Key: GHGVTAIZSIEPAE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₂
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9643	96.43%
Caco-2	-	0.5716	57.16%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4548	45.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8676	86.76%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8637	86.37%
P-glycoprotein inhibitior	-	0.9518	95.18%
P-glycoprotein substrate	-	0.8996	89.96%
CYP3A4 substrate	-	0.5666	56.66%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.7593	75.93%
CYP3A4 inhibition	-	0.8779	87.79%
CYP2C9 inhibition	-	0.8871	88.71%
CYP2C19 inhibition	-	0.9034	90.34%
CYP2D6 inhibition	-	0.9611	96.11%
CYP1A2 inhibition	-	0.6709	67.09%
CYP2C8 inhibition	-	0.8601	86.01%
CYP inhibitory promiscuity	-	0.8630	86.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5677	56.77%
Eye corrosion	+	0.9547	95.47%
Eye irritation	-	0.5680	56.80%
Skin irritation	+	0.7463	74.63%
Skin corrosion	+	0.7003	70.03%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6540	65.40%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5772	57.72%
skin sensitisation	+	0.5813	58.13%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.6772	67.72%
Acute Oral Toxicity (c)	II	0.4667	46.67%
Estrogen receptor binding	+	0.5360	53.60%
Androgen receptor binding	-	0.5592	55.92%
Thyroid receptor binding	-	0.5372	53.72%
Glucocorticoid receptor binding	+	0.5670	56.70%
Aromatase binding	+	0.7044	70.44%
PPAR gamma	+	0.7604	76.04%
Honey bee toxicity	-	0.8620	86.20%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	-	0.9399	93.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	86.24%	99.17%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.75%	95.52%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.21%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	81.77%	87.45%
CHEMBL226	P30542	Adenosine A1 receptor	81.03%	95.93%
CHEMBL242	Q92731	Estrogen receptor beta	80.56%	98.35%

Plants that contains it

• Coreopsis verticillata

Cross-Links

• PubChem: 163019332
• LOTUS: LTS0098513
• wikiData: Q105008524