[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate

Details

• Internal ID: b37b6b28-cf32-4b88-8415-044ad5416372
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate
• SMILES (Canonical): CC=CC#CC#CC#CC=CC(CO)OC(=O)C(C)C
• SMILES (Isomeric): C/C=C/C#CC#CC#C/C=C/[C@H](CO)OC(=O)C(C)C
• InChI: InChI=1S/C17H18O3/c1-4-5-6-7-8-9-10-11-12-13-16(14-18)20-17(19)15(2)3/h4-5,12-13,15-16,18H,14H2,1-3H3/b5-4+,13-12+/t16-/m1/s1
• InChI Key: RFSVINRTVSTZCD-OAAGCRRHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₃
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	-	0.8094	80.94%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8405	84.05%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8595	85.95%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8664	86.64%
P-glycoprotein inhibitior	-	0.8252	82.52%
P-glycoprotein substrate	-	0.9145	91.45%
CYP3A4 substrate	-	0.5106	51.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8875	88.75%
CYP3A4 inhibition	-	0.8066	80.66%
CYP2C9 inhibition	-	0.9048	90.48%
CYP2C19 inhibition	-	0.9256	92.56%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	-	0.8811	88.11%
CYP2C8 inhibition	-	0.8977	89.77%
CYP inhibitory promiscuity	-	0.8522	85.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5640	56.40%
Carcinogenicity (trinary)	Non-required	0.7049	70.49%
Eye corrosion	+	0.7288	72.88%
Eye irritation	-	0.9672	96.72%
Skin irritation	-	0.5824	58.24%
Skin corrosion	-	0.5839	58.39%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5427	54.27%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6079	60.79%
skin sensitisation	+	0.6699	66.99%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6878	68.78%
Acute Oral Toxicity (c)	III	0.6640	66.40%
Estrogen receptor binding	-	0.4893	48.93%
Androgen receptor binding	-	0.5829	58.29%
Thyroid receptor binding	+	0.5767	57.67%
Glucocorticoid receptor binding	+	0.5664	56.64%
Aromatase binding	+	0.6824	68.24%
PPAR gamma	+	0.5274	52.74%
Honey bee toxicity	-	0.7446	74.46%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7555	75.55%
Fish aquatic toxicity	-	0.6365	63.65%

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	94.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.65%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.07%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.41%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.98%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.29%	86.92%
CHEMBL230	P35354	Cyclooxygenase-2	81.83%	89.63%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.58%	89.34%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.52%	98.75%

Plants that contains it

• Bidens campylotheca

Cross-Links

• PubChem: 162944363
• LOTUS: LTS0017788
• wikiData: Q105235600