[(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate

Details

• Internal ID: 74529564-e61e-4e46-b9b7-72509e89a992
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate
• SMILES (Canonical): CC=CC#CC#CC=CC(C(C=C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C/C=C/C#CC#C/C=C/[C@@H]([C@H](C=C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C17H18O4/c1-5-7-8-9-10-11-12-13-17(21-15(4)19)16(6-2)20-14(3)18/h5-7,12-13,16-17H,2H2,1,3-4H3/b7-5+,13-12+/t16-,17-/m0/s1
• InChI Key: DNTJYQJNHFCXDN-NOHJFXMASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9501	95.01%
Caco-2	-	0.7272	72.72%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7700	77.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5292	52.92%
P-glycoprotein inhibitior	-	0.7529	75.29%
P-glycoprotein substrate	-	0.9306	93.06%
CYP3A4 substrate	-	0.5084	50.84%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.5276	52.76%
CYP2C9 inhibition	-	0.8843	88.43%
CYP2C19 inhibition	-	0.8645	86.45%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	-	0.8854	88.54%
CYP2C8 inhibition	-	0.8842	88.42%
CYP inhibitory promiscuity	-	0.8610	86.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5607	56.07%
Carcinogenicity (trinary)	Non-required	0.6650	66.50%
Eye corrosion	+	0.8373	83.73%
Eye irritation	-	0.8317	83.17%
Skin irritation	-	0.6023	60.23%
Skin corrosion	-	0.6971	69.71%
Ames mutagenesis	+	0.5963	59.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4484	44.84%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5086	50.86%
skin sensitisation	+	0.9255	92.55%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.7721	77.21%
Acute Oral Toxicity (c)	III	0.5603	56.03%
Estrogen receptor binding	+	0.5821	58.21%
Androgen receptor binding	-	0.7027	70.27%
Thyroid receptor binding	+	0.5864	58.64%
Glucocorticoid receptor binding	-	0.5989	59.89%
Aromatase binding	+	0.5834	58.34%
PPAR gamma	-	0.6029	60.29%
Honey bee toxicity	+	0.5508	55.08%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	+	0.9392	93.92%

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	89.02%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.55%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.52%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.58%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	80.61%	83.82%

Plants that contains it

• Atractylodes lancea
• Dahlia australis

Cross-Links

• PubChem: 10493430
• LOTUS: LTS0198280
• wikiData: Q104985734