1,11-Tridecadiene-3,5,7,9-tetrayne

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	2672569b-6dd8-4707-88e1-3c3041a2df2b
Taxonomy	Hydrocarbons > Unsaturated hydrocarbons > Enynes
IUPAC Name	(11E)-trideca-1,11-dien-3,5,7,9-tetrayne
SMILES (Canonical)	CC=CC#CC#CC#CC#CC=C
SMILES (Isomeric)	C/C=C/C#CC#CC#CC#CC=C
InChI	InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3/b6-4+
InChI Key	KBEMPFYJJCTZIG-GQCTYLIASA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₈
Molecular Weight	164.20 g/mol
Exact Mass	164.062600255 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	3.70
Atomic LogP (AlogP)	1.76
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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1WL39440KM

UNII-1WL39440KM

2345-16-6

1,11(E)-Tridecadien-3,5,7,9-tetrayne

KBEMPFYJJCTZIG-GQCTYLIASA-N

DTXSID201274367

Trideca-1,11-dien-3,5,7,9-tetrayn

Trideca-3,5,7,9-tetrain-1,11-dien

(E)-1,11-Tridecadiene-3,5,7,9-tetryne

(11E)-1,11-Tridecadiene-3,5,7,9-tetrayne

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.5816	58.16%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.5631	56.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8554	85.54%
OATP1B3 inhibitior	+	0.9599	95.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8766	87.66%
P-glycoprotein inhibitior	-	0.9560	95.60%
P-glycoprotein substrate	-	0.9660	96.60%
CYP3A4 substrate	-	0.6471	64.71%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8194	81.94%
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	-	0.9479	94.79%
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	+	0.7844	78.44%
Skin irritation	+	0.8712	87.12%
Skin corrosion	+	0.7907	79.07%
Ames mutagenesis	-	0.5637	56.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7485	74.85%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	+	0.8377	83.77%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7097	70.97%
Acute Oral Toxicity (c)	III	0.4906	49.06%
Estrogen receptor binding	-	0.8580	85.80%
Androgen receptor binding	-	0.7707	77.07%
Thyroid receptor binding	-	0.6325	63.25%
Glucocorticoid receptor binding	-	0.7005	70.05%
Aromatase binding	-	0.5208	52.08%
PPAR gamma	-	0.6443	64.43%
Honey bee toxicity	-	0.7033	70.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8820	88.20%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	82.39%	91.49%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	81.02%	96.42%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Acourtia thurberi

Allium ampeloprasum

Bidens rubifolia

Brachylaena discolor var. transvaalensis

Centaurea cineraria subsp. cineraria

Centaurea cyanus

Centaurea deusta

Centaurea jacea