Methyl 3,12-dimethyl-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate

Details

• Internal ID: 1f4745c7-ceb4-45f1-bdea-4ca98c4f0d30
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: methyl 3,12-dimethyl-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate
• InChI: InChI=1S/C16H22O5/c1-9-11-6-4-10(15(18)19-3)5-7-13-16(2,21-13)8-12(11)20-14(9)17/h4,9,11-13H,5-8H2,1-3H3
• InChI Key: LHKOMUOZSOOUEK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.8024	80.24%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6542	65.42%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9646	96.46%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8147	81.47%
P-glycoprotein inhibitior	-	0.8367	83.67%
P-glycoprotein substrate	-	0.6827	68.27%
CYP3A4 substrate	+	0.6564	65.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9019	90.19%
CYP3A4 inhibition	-	0.7586	75.86%
CYP2C9 inhibition	-	0.8352	83.52%
CYP2C19 inhibition	-	0.8722	87.22%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	+	0.5784	57.84%
CYP2C8 inhibition	-	0.8014	80.14%
CYP inhibitory promiscuity	-	0.9368	93.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5392	53.92%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.9261	92.61%
Skin irritation	-	0.5897	58.97%
Skin corrosion	-	0.8909	89.09%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6844	68.44%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.7843	78.43%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6172	61.72%
Acute Oral Toxicity (c)	III	0.4302	43.02%
Estrogen receptor binding	+	0.7289	72.89%
Androgen receptor binding	+	0.5314	53.14%
Thyroid receptor binding	-	0.5678	56.78%
Glucocorticoid receptor binding	+	0.6268	62.68%
Aromatase binding	-	0.6972	69.72%
PPAR gamma	+	0.5455	54.55%
Honey bee toxicity	-	0.8709	87.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9721	97.21%

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	96.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.41%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.03%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	86.12%	91.19%
CHEMBL1871	P10275	Androgen Receptor	85.52%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.52%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.48%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.11%	93.03%
CHEMBL5255	O00206	Toll-like receptor 4	81.99%	92.50%
CHEMBL2581	P07339	Cathepsin D	81.65%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.73%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.31%	94.00%

Plants that contains it

• Arctotis fastuosa

Cross-Links

• PubChem: 162848841
• LOTUS: LTS0115526
• wikiData: Q105151818