[(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate

Details

• Internal ID: 9dfc0ce1-497b-4d19-ae69-eedea88fed4c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate
• InChI: InChI=1S/C17H16O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,12-13,17H,14H2,1-3H3/b5-4+,13-12+/t17-/m1/s1
• InChI Key: IAORFJAAGNUVLG-HJBGXBGBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9658	96.58%
Caco-2	-	0.6642	66.42%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8194	81.94%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8577	85.77%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6233	62.33%
P-glycoprotein inhibitior	-	0.8118	81.18%
P-glycoprotein substrate	-	0.8847	88.47%
CYP3A4 substrate	+	0.5083	50.83%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.6252	62.52%
CYP2C9 inhibition	-	0.8760	87.60%
CYP2C19 inhibition	-	0.9082	90.82%
CYP2D6 inhibition	-	0.9444	94.44%
CYP1A2 inhibition	-	0.8537	85.37%
CYP2C8 inhibition	-	0.8778	87.78%
CYP inhibitory promiscuity	-	0.7635	76.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5740	57.40%
Carcinogenicity (trinary)	Non-required	0.7156	71.56%
Eye corrosion	+	0.5166	51.66%
Eye irritation	-	0.9292	92.92%
Skin irritation	-	0.5985	59.85%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	+	0.5263	52.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4835	48.35%
Micronuclear	-	0.7926	79.26%
Hepatotoxicity	-	0.5763	57.63%
skin sensitisation	+	0.7163	71.63%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.7873	78.73%
Acute Oral Toxicity (c)	III	0.6230	62.30%
Estrogen receptor binding	+	0.5862	58.62%
Androgen receptor binding	-	0.7770	77.70%
Thyroid receptor binding	+	0.5995	59.95%
Glucocorticoid receptor binding	+	0.5407	54.07%
Aromatase binding	+	0.6023	60.23%
PPAR gamma	+	0.6548	65.48%
Honey bee toxicity	-	0.6323	63.23%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.8451	84.51%

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	95.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.79%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.63%	97.21%
CHEMBL2581	P07339	Cathepsin D	87.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.43%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.66%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.61%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.22%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.68%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	81.54%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.32%	89.34%

Plants that contains it

• Carthamus lanatus

Cross-Links

• PubChem: 162858105
• LOTUS: LTS0265361
• wikiData: Q105036212