Methyl 2-(4-acetyl-5,9-dimethyl-5-tricyclo[7.2.1.01,6]dodec-10-enyl)acetate

Details

• Internal ID: 3c13d4ad-d302-412d-9266-97d47f1da356
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 2-(4-acetyl-5,9-dimethyl-5-tricyclo[7.2.1.01,6]dodec-10-enyl)acetate
• SMILES (Canonical): CC(=O)C1CCC23CC(CCC2C1(C)CC(=O)OC)(C=C3)C
• SMILES (Isomeric): CC(=O)C1CCC23CC(CCC2C1(C)CC(=O)OC)(C=C3)C
• InChI: InChI=1S/C19H28O3/c1-13(20)14-5-8-19-10-9-17(2,12-19)7-6-15(19)18(14,3)11-16(21)22-4/h9-10,14-15H,5-8,11-12H2,1-4H3
• InChI Key: YTPMQRDFWPIPIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₃
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.20384475 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7987	79.87%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5670	56.70%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9084	90.84%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.5915	59.15%
P-glycoprotein inhibitior	-	0.7351	73.51%
P-glycoprotein substrate	-	0.7555	75.55%
CYP3A4 substrate	+	0.6300	63.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.8865	88.65%
CYP2C9 inhibition	-	0.7543	75.43%
CYP2C19 inhibition	-	0.7967	79.67%
CYP2D6 inhibition	-	0.9653	96.53%
CYP1A2 inhibition	-	0.8934	89.34%
CYP2C8 inhibition	-	0.6480	64.80%
CYP inhibitory promiscuity	-	0.7494	74.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8520	85.20%
Carcinogenicity (trinary)	Non-required	0.6190	61.90%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9219	92.19%
Skin irritation	-	0.6927	69.27%
Skin corrosion	-	0.9796	97.96%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7113	71.13%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6621	66.21%
skin sensitisation	-	0.6946	69.46%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5826	58.26%
Acute Oral Toxicity (c)	III	0.7568	75.68%
Estrogen receptor binding	-	0.5936	59.36%
Androgen receptor binding	+	0.6022	60.22%
Thyroid receptor binding	+	0.6139	61.39%
Glucocorticoid receptor binding	+	0.5577	55.77%
Aromatase binding	-	0.5292	52.92%
PPAR gamma	-	0.6663	66.63%
Honey bee toxicity	-	0.7880	78.80%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9954	99.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.11%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.38%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.02%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.70%	97.25%
CHEMBL1871	P10275	Androgen Receptor	84.58%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.43%	92.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.25%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	83.30%	91.19%
CHEMBL5028	O14672	ADAM10	83.23%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.04%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.45%	95.89%

Plants that contains it

• Excoecaria parvifolia

Cross-Links

• PubChem: 73232190
• LOTUS: LTS0089524
• wikiData: Q105361829