(3-Methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate

Details

• Internal ID: 4e280640-1643-4ce7-baf6-90815d7072fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate
• InChI: InChI=1S/C15H22O3/c1-6-10(4)15(17)18-14-12(9(2)3)8-7-11(5)13(14)16/h6-7,9,12,14H,8H2,1-5H3
• InChI Key: YUPSFIUMVWFKIR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.06
• 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	+	0.9960	99.60%
Caco-2	+	0.8582	85.82%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9409	94.09%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7354	73.54%
P-glycoprotein inhibitior	-	0.8593	85.93%
P-glycoprotein substrate	-	0.8957	89.57%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5556	55.56%
CYP2D6 substrate	-	0.9103	91.03%
CYP3A4 inhibition	-	0.9483	94.83%
CYP2C9 inhibition	-	0.8826	88.26%
CYP2C19 inhibition	-	0.7337	73.37%
CYP2D6 inhibition	-	0.8801	88.01%
CYP1A2 inhibition	-	0.8129	81.29%
CYP2C8 inhibition	-	0.9749	97.49%
CYP inhibitory promiscuity	-	0.7799	77.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6721	67.21%
Carcinogenicity (trinary)	Non-required	0.6229	62.29%
Eye corrosion	-	0.8476	84.76%
Eye irritation	-	0.8180	81.80%
Skin irritation	-	0.5578	55.78%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3617	36.17%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.7514	75.14%
skin sensitisation	+	0.6678	66.78%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6391	63.91%
Acute Oral Toxicity (c)	III	0.6394	63.94%
Estrogen receptor binding	-	0.7780	77.80%
Androgen receptor binding	-	0.6464	64.64%
Thyroid receptor binding	-	0.7403	74.03%
Glucocorticoid receptor binding	-	0.6977	69.77%
Aromatase binding	-	0.7099	70.99%
PPAR gamma	-	0.6585	65.85%
Honey bee toxicity	-	0.8426	84.26%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9857	98.57%

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	92.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.46%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	89.68%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.52%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.17%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.58%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.52%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.21%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.18%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.27%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.11%	97.25%

Plants that contains it

• Pluchea odorata

Cross-Links

• PubChem: 162914739
• LOTUS: LTS0258878
• wikiData: Q105364360