trans,trans-1,3,11-Tridecatriene-5,7,9-triyne

Details

• Internal ID: 7288ac8a-a607-48bc-bb29-54fed66d2dbf
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Enynes
• IUPAC Name: (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne
• SMILES (Canonical): CC=CC#CC#CC#CC=CC=C
• SMILES (Isomeric): C/C=C/C#CC#CC#C/C=C/C=C
• InChI: InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+
• InChI Key: KAGUESUDHDXNCN-YDFGWWAZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.078250319 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• trans,trans-1,3,11-Tridecatriene-5,7,9-triyne
• 50739-51-0
• 3-[p-Methoxyphenyl]-4-chloroquinoline
• 4-Chloro-3-(4-methoxyphenyl)quinoline
• 1,3(E),11(E)-Tridecatrien-5,7,9-triyne
• KAGUESUDHDXNCN-YDFGWWAZSA-N
• Trideca-5,7,9-triin-1,3,11-trien
• 3E,11E-Trideca-1,3,11-triene-5,7,9-triyne
• (3E,11E)-1,3,11-Tridecatriene-5,7,9-triyne
• (3Z,11E)-1,3,11-Tridecatriene-5,7,9-triyne

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.5743	57.43%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5631	56.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.9599	95.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8618	86.18%
P-glycoprotein inhibitior	-	0.9580	95.80%
P-glycoprotein substrate	-	0.9646	96.46%
CYP3A4 substrate	-	0.6023	60.23%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8080	80.80%
CYP3A4 inhibition	-	0.9539	95.39%
CYP2C9 inhibition	-	0.8695	86.95%
CYP2C19 inhibition	-	0.9067	90.67%
CYP2D6 inhibition	-	0.9671	96.71%
CYP1A2 inhibition	-	0.7708	77.08%
CYP2C8 inhibition	-	0.9393	93.93%
CYP inhibitory promiscuity	-	0.7939	79.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7483	74.83%
Carcinogenicity (trinary)	Non-required	0.4259	42.59%
Eye corrosion	+	0.9806	98.06%
Eye irritation	+	0.9131	91.31%
Skin irritation	+	0.8712	87.12%
Skin corrosion	+	0.7907	79.07%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7135	71.35%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.7178	71.78%
skin sensitisation	+	0.8377	83.77%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7882	78.82%
Acute Oral Toxicity (c)	III	0.4906	49.06%
Estrogen receptor binding	-	0.7732	77.32%
Androgen receptor binding	-	0.8173	81.73%
Thyroid receptor binding	-	0.5918	59.18%
Glucocorticoid receptor binding	-	0.6785	67.85%
Aromatase binding	-	0.6065	60.65%
PPAR gamma	-	0.6837	68.37%
Honey bee toxicity	+	0.6281	62.81%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8820	88.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	88.32%	96.42%

Plants that contains it

• Allium ampeloprasum
• Carthamus tinctorius
• Centaurea macrocephala
• Dahlia sherffii
• Dahlia tubulata
• Vicia lens

Cross-Links

• PubChem: 5322028
• NPASS: NPC21632
• LOTUS: LTS0153478
• wikiData: Q105137833