methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate

Details

• Internal ID: b1ca9461-c830-44de-a4af-fbdd048f71b9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: methyl (1S,6R,9S)-2,2-dimethyltricyclo[7.2.1.01,6]dodec-7-ene-8-carboxylate
• SMILES (Canonical): CC1(CCCC2C13CCC(C3)C(=C2)C(=O)OC)C
• SMILES (Isomeric): CC1(CCC[C@H]2[C@@]13CC[C@@H](C3)C(=C2)C(=O)OC)C
• InChI: InChI=1S/C16H24O2/c1-15(2)7-4-5-12-9-13(14(17)18-3)11-6-8-16(12,15)10-11/h9,11-12H,4-8,10H2,1-3H3/t11-,12+,16-/m0/s1
• InChI Key: KXVGGKMDZZTNEJ-OZVIIMIRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 2
• 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	+	0.9966	99.66%
Caco-2	+	0.9384	93.84%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4154	41.54%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.8520	85.20%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7540	75.40%
P-glycoprotein inhibitior	-	0.8479	84.79%
P-glycoprotein substrate	-	0.7450	74.50%
CYP3A4 substrate	+	0.6315	63.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8763	87.63%
CYP3A4 inhibition	-	0.8945	89.45%
CYP2C9 inhibition	-	0.5830	58.30%
CYP2C19 inhibition	+	0.6840	68.40%
CYP2D6 inhibition	-	0.9051	90.51%
CYP1A2 inhibition	-	0.8531	85.31%
CYP2C8 inhibition	-	0.8403	84.03%
CYP inhibitory promiscuity	-	0.7392	73.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8020	80.20%
Carcinogenicity (trinary)	Non-required	0.5659	56.59%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.6214	62.14%
Skin irritation	-	0.7252	72.52%
Skin corrosion	-	0.9875	98.75%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5094	50.94%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5448	54.48%
skin sensitisation	+	0.5777	57.77%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4865	48.65%
Acute Oral Toxicity (c)	III	0.8028	80.28%
Estrogen receptor binding	-	0.4850	48.50%
Androgen receptor binding	-	0.6197	61.97%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4938	49.38%
Aromatase binding	-	0.6176	61.76%
PPAR gamma	-	0.5226	52.26%
Honey bee toxicity	-	0.9121	91.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.58%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	84.86%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.84%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.70%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.63%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.52%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.17%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.96%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.39%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15214779
• LOTUS: LTS0197219
• wikiData: Q105147542