13-Tetradecene-1,3-diyne-6,7-diol

Details

• Internal ID: 4bc09604-4006-449b-9f8f-101a9bb13966
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: tetradec-13-en-1,3-diyne-6,7-diol
• SMILES (Canonical): C=CCCCCCC(C(CC#CC#C)O)O
• SMILES (Isomeric): C=CCCCCCC(C(CC#CC#C)O)O
• InChI: InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2
• InChI Key: WOVGAQBKTGZPTO-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• 122855-49-6
• 13-Tetradecene-1,3-diyne-6,7-diol
• TETRADEC-13-EN-1,3-DIYNE-6,7-DIOL
• DTXSID00702653
• CHEBI:169006
• HY-N3113
• LMFA05000589
• AKOS032948262
• Tetradec-13-ene-1,3-diyne-6,7-diol
• CS-0023270

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9255	92.55%
Caco-2	-	0.5502	55.02%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5952	59.52%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8351	83.51%
P-glycoprotein inhibitior	-	0.9603	96.03%
P-glycoprotein substrate	-	0.9060	90.60%
CYP3A4 substrate	-	0.5315	53.15%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.7276	72.76%
CYP3A4 inhibition	-	0.8850	88.50%
CYP2C9 inhibition	-	0.7958	79.58%
CYP2C19 inhibition	-	0.8541	85.41%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.6321	63.21%
CYP2C8 inhibition	-	0.8761	87.61%
CYP inhibitory promiscuity	-	0.8616	86.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6331	63.31%
Eye corrosion	+	0.6085	60.85%
Eye irritation	-	0.8453	84.53%
Skin irritation	+	0.5110	51.10%
Skin corrosion	-	0.7622	76.22%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5489	54.89%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5014	50.14%
skin sensitisation	+	0.7593	75.93%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5866	58.66%
Acute Oral Toxicity (c)	III	0.6289	62.89%
Estrogen receptor binding	-	0.5823	58.23%
Androgen receptor binding	-	0.8370	83.70%
Thyroid receptor binding	-	0.5710	57.10%
Glucocorticoid receptor binding	+	0.6985	69.85%
Aromatase binding	-	0.6946	69.46%
PPAR gamma	-	0.6534	65.34%
Honey bee toxicity	-	0.7798	77.98%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5824	58.24%
Fish aquatic toxicity	-	0.4361	43.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.48%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.60%	90.17%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	88.89%	97.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.38%	99.17%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	88.15%	98.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.03%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.26%	97.29%
CHEMBL1824	P04626	Receptor protein-tyrosine kinase erbB-2	83.84%	95.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.75%	89.34%
CHEMBL1829	O15379	Histone deacetylase 3	80.37%	95.00%
CHEMBL230	P35354	Cyclooxygenase-2	80.19%	89.63%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 53440552
• LOTUS: LTS0262320
• wikiData: Q82634626