11-(6-Methoxy-3,5-dimethyl-4-oxopyran-2-yl)undecyl acetate

Details

• Internal ID: dcb05349-6dc9-42e3-8f98-b56ca142ff81
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 11-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)undecyl acetate
• SMILES (Canonical): CC1=C(OC(=C(C1=O)C)OC)CCCCCCCCCCCOC(=O)C
• SMILES (Isomeric): CC1=C(OC(=C(C1=O)C)OC)CCCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C21H34O5/c1-16-19(26-21(24-4)17(2)20(16)23)14-12-10-8-6-5-7-9-11-13-15-25-18(3)22/h5-15H2,1-4H3
• InChI Key: HJVSMEVVILSGBU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₅
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.24062418 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.88
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	+	0.6575	65.75%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9116	91.16%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4499	44.99%
P-glycoprotein inhibitior	+	0.5727	57.27%
P-glycoprotein substrate	-	0.8366	83.66%
CYP3A4 substrate	+	0.5585	55.85%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.7714	77.14%
CYP2C9 inhibition	-	0.8458	84.58%
CYP2C19 inhibition	+	0.6390	63.90%
CYP2D6 inhibition	-	0.9102	91.02%
CYP1A2 inhibition	+	0.5964	59.64%
CYP2C8 inhibition	-	0.7862	78.62%
CYP inhibitory promiscuity	-	0.7929	79.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7626	76.26%
Eye corrosion	-	0.9760	97.60%
Eye irritation	+	0.5374	53.74%
Skin irritation	-	0.8880	88.80%
Skin corrosion	-	0.9842	98.42%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6779	67.79%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8954	89.54%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5578	55.78%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6407	64.07%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	-	0.4805	48.05%
Androgen receptor binding	+	0.5817	58.17%
Thyroid receptor binding	-	0.5835	58.35%
Glucocorticoid receptor binding	+	0.5640	56.40%
Aromatase binding	+	0.5509	55.09%
PPAR gamma	+	0.6670	66.70%
Honey bee toxicity	-	0.9359	93.59%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5476	54.76%
Fish aquatic toxicity	+	0.9448	94.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.16%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.63%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.63%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.22%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.53%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.74%	99.23%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.98%	92.95%

Plants that contains it

• Podolepis hieracioides

Cross-Links

• PubChem: 162866270
• LOTUS: LTS0260584
• wikiData: Q105029481