Tetradeca-4,6,12-trien-8,10-diyne-1,3-diol

Details

• Internal ID: 3926e3dc-94ac-492a-96e5-23e95bdfc681
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: tetradeca-4,6,12-trien-8,10-diyne-1,3-diol
• SMILES (Canonical): CC=CC#CC#CC=CC=CC(CCO)O
• SMILES (Isomeric): CC=CC#CC#CC=CC=CC(CCO)O
• InChI: InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h2-3,8-11,14-16H,12-13H2,1H3
• InChI Key: XNRITUCAPGELHK-UHFFFAOYSA-N
• Popularity: 0 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: 2.20
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9503	95.03%
Caco-2	-	0.6508	65.08%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5145	51.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8507	85.07%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	-	0.9046	90.46%
P-glycoprotein inhibitior	-	0.9523	95.23%
P-glycoprotein substrate	-	0.8684	86.84%
CYP3A4 substrate	-	0.5770	57.70%
CYP2C9 substrate	-	0.8056	80.56%
CYP2D6 substrate	-	0.7828	78.28%
CYP3A4 inhibition	-	0.7814	78.14%
CYP2C9 inhibition	-	0.8739	87.39%
CYP2C19 inhibition	-	0.8267	82.67%
CYP2D6 inhibition	-	0.9219	92.19%
CYP1A2 inhibition	-	0.5548	55.48%
CYP2C8 inhibition	-	0.9401	94.01%
CYP inhibitory promiscuity	-	0.7321	73.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6842	68.42%
Eye corrosion	+	0.4899	48.99%
Eye irritation	-	0.8775	87.75%
Skin irritation	+	0.6187	61.87%
Skin corrosion	-	0.5486	54.86%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6537	65.37%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5305	53.05%
skin sensitisation	-	0.7248	72.48%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5122	51.22%
Acute Oral Toxicity (c)	II	0.3454	34.54%
Estrogen receptor binding	+	0.7281	72.81%
Androgen receptor binding	-	0.8051	80.51%
Thyroid receptor binding	+	0.5694	56.94%
Glucocorticoid receptor binding	+	0.6004	60.04%
Aromatase binding	+	0.6335	63.35%
PPAR gamma	+	0.5337	53.37%
Honey bee toxicity	-	0.8360	83.60%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.9670	96.70%

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	92.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.99%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.24%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.15%	93.10%

Plants that contains it

• Dahlia sherffii

Cross-Links

• PubChem: 374870
• LOTUS: LTS0044814
• wikiData: Q105331924