[(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate

Details

• Internal ID: fb22c483-27f4-49bb-b28f-b0101491bb1c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate
• SMILES (Canonical): CCC1=C(OC(=C(C1=O)C)CCCCCCCCCC(C)OC(=O)C)OC
• SMILES (Isomeric): CCC1=C(OC(=C(C1=O)C)CCCCCCCCC[C@H](C)OC(=O)C)OC
• InChI: InChI=1S/C22H36O5/c1-6-19-21(24)17(3)20(27-22(19)25-5)15-13-11-9-7-8-10-12-14-16(2)26-18(4)23/h16H,6-15H2,1-5H3/t16-/m0/s1
• InChI Key: QCTRNBWSZZRRNY-INIZCTEOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₅
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.25627424 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.13
• 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	+	0.9782	97.82%
Caco-2	+	0.6520	65.20%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8187	81.87%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.8920	89.20%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5794	57.94%
P-glycoprotein inhibitior	+	0.6860	68.60%
P-glycoprotein substrate	-	0.5854	58.54%
CYP3A4 substrate	+	0.5830	58.30%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.7948	79.48%
CYP2C9 inhibition	-	0.8952	89.52%
CYP2C19 inhibition	+	0.6962	69.62%
CYP2D6 inhibition	-	0.9219	92.19%
CYP1A2 inhibition	-	0.5482	54.82%
CYP2C8 inhibition	-	0.8110	81.10%
CYP inhibitory promiscuity	-	0.8265	82.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7452	74.52%
Eye corrosion	-	0.9727	97.27%
Eye irritation	-	0.6713	67.13%
Skin irritation	-	0.8564	85.64%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7173	71.73%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6105	61.05%
Acute Oral Toxicity (c)	III	0.6237	62.37%
Estrogen receptor binding	+	0.5589	55.89%
Androgen receptor binding	+	0.7047	70.47%
Thyroid receptor binding	-	0.4915	49.15%
Glucocorticoid receptor binding	-	0.5214	52.14%
Aromatase binding	+	0.5688	56.88%
PPAR gamma	+	0.6623	66.23%
Honey bee toxicity	-	0.8972	89.72%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5538	55.38%
Fish aquatic toxicity	+	0.9854	98.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.80%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.94%	91.11%
CHEMBL240	Q12809	HERG	90.17%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.61%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.80%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.35%	97.21%
CHEMBL4040	P28482	MAP kinase ERK2	84.72%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.25%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.62%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.41%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.99%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.26%	99.23%

Plants that contains it

• Podolepis hieracioides

Cross-Links

• PubChem: 162937802
• LOTUS: LTS0161464
• wikiData: Q104936956