2,10,12-Tridecatriene-4,6,8-triyne-1-ol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	1a3c5111-7d1e-4a66-89b4-d0b45087d90a
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name	(2E,10E)-trideca-2,10,12-trien-4,6,8-triyn-1-ol
SMILES (Canonical)	C=CC=CC#CC#CC#CC=CCO
SMILES (Isomeric)	C=C/C=C/C#CC#CC#C/C=C/CO
InChI	InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-12,14H,1,13H2/b4-3+,12-11+
InChI Key	OHERCADPJNOCBH-NEVCXRMESA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₃H₁₀O
Molecular Weight	182.22 g/mol
Exact Mass	182.073164938 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	2.70
Atomic LogP (AlogP)	1.29
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

Top

(2E,10E)-2,10,12-Tridecatriene-4,6,8-triyn-1-ol

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	-	0.7210	72.10%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4844	48.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8880	88.80%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8831	88.31%
P-glycoprotein inhibitior	-	0.9523	95.23%
P-glycoprotein substrate	-	0.9691	96.91%
CYP3A4 substrate	-	0.6057	60.57%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7902	79.02%
CYP3A4 inhibition	-	0.9029	90.29%
CYP2C9 inhibition	-	0.8832	88.32%
CYP2C19 inhibition	-	0.8248	82.48%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	-	0.6075	60.75%
CYP2C8 inhibition	-	0.9320	93.20%
CYP inhibitory promiscuity	-	0.8210	82.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.6083	60.83%
Carcinogenicity (trinary)	Non-required	0.6345	63.45%
Eye corrosion	+	0.9752	97.52%
Eye irritation	+	0.5362	53.62%
Skin irritation	+	0.8484	84.84%
Skin corrosion	+	0.9581	95.81%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7227	72.27%
Micronuclear	-	0.8341	83.41%
Hepatotoxicity	+	0.5107	51.07%
skin sensitisation	+	0.5562	55.62%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6721	67.21%
Acute Oral Toxicity (c)	II	0.5191	51.91%
Estrogen receptor binding	-	0.7559	75.59%
Androgen receptor binding	-	0.7662	76.62%
Thyroid receptor binding	-	0.5446	54.46%
Glucocorticoid receptor binding	-	0.5187	51.87%
Aromatase binding	+	0.5698	56.98%
PPAR gamma	-	0.5482	54.82%
Honey bee toxicity	-	0.5389	53.89%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Top

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
CHEMBL4040	P28482	MAP kinase ERK2	83.11%	83.82%
CHEMBL1977	P11473	Vitamin D receptor	82.36%	99.43%

Plants that contains it

Top

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.