3-methyl-3-(4,8,12-trimethyltridecyl)-2H-pyran-6-one

Details

• Internal ID: 8f95c1e8-037a-41cc-9291-4a1019038439
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 3-methyl-3-(4,8,12-trimethyltridecyl)-2H-pyran-6-one
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC1(COC(=O)C=C1)C
• SMILES (Isomeric): CC(C)CCCC(C)CCCC(C)CCCC1(COC(=O)C=C1)C
• InChI: InChI=1S/C22H40O2/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-15-22(5)16-14-21(23)24-17-22/h14,16,18-20H,6-13,15,17H2,1-5H3
• InChI Key: PDFUYNQQCGLVBA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₀O₂
• Molecular Weight: 336.60 g/mol
• Exact Mass: 336.302830514 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 6.54
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.6668	66.68%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6373	63.73%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9173	91.73%
OATP1B3 inhibitior	+	0.8868	88.68%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9031	90.31%
P-glycoprotein inhibitior	-	0.6426	64.26%
P-glycoprotein substrate	-	0.6433	64.33%
CYP3A4 substrate	+	0.5173	51.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9002	90.02%
CYP3A4 inhibition	-	0.9395	93.95%
CYP2C9 inhibition	-	0.7998	79.98%
CYP2C19 inhibition	-	0.7636	76.36%
CYP2D6 inhibition	-	0.9056	90.56%
CYP1A2 inhibition	-	0.6957	69.57%
CYP2C8 inhibition	-	0.9714	97.14%
CYP inhibitory promiscuity	-	0.9418	94.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6013	60.13%
Eye corrosion	-	0.7877	78.77%
Eye irritation	-	0.7653	76.53%
Skin irritation	-	0.6216	62.16%
Skin corrosion	-	0.9770	97.70%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7265	72.65%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.6176	61.76%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6579	65.79%
Estrogen receptor binding	+	0.6118	61.18%
Androgen receptor binding	-	0.6945	69.45%
Thyroid receptor binding	+	0.6467	64.67%
Glucocorticoid receptor binding	+	0.6735	67.35%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5927	59.27%
Honey bee toxicity	-	0.9461	94.61%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9720	97.20%

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	95.92%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.05%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.01%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.05%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.49%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	85.58%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.84%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.45%	96.77%
CHEMBL230	P35354	Cyclooxygenase-2	83.19%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.09%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.95%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.69%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.49%	94.75%

Plants that contains it

• Gynura japonica

Cross-Links

• PubChem: 162885177
• LOTUS: LTS0016825
• wikiData: Q105206457