4-{[5-Methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoate

Details

• Internal ID: b35c57f6-94de-44d0-9d9b-a53cf882ac50
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
• SMILES (Canonical): CC1CCC(C(C1)OC(=O)CCC(=O)[O-])C(C)C
• SMILES (Isomeric): CC1CCC(C(C1)OC(=O)CCC(=O)[O-])C(C)C
• InChI: InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/p-1
• InChI Key: BLILOGGUTRWFNI-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₃O₄-
• Molecular Weight: 255.33 g/mol
• Exact Mass: 255.15963421 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• BLILOGGUTRWFNI-UHFFFAOYSA-M
• 4-{[5-Methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9375	93.75%
Caco-2	+	0.8086	80.86%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9126	91.26%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9150	91.50%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9166	91.66%
P-glycoprotein inhibitior	-	0.8610	86.10%
P-glycoprotein substrate	-	0.7677	76.77%
CYP3A4 substrate	+	0.5147	51.47%
CYP2C9 substrate	+	0.6230	62.30%
CYP2D6 substrate	-	0.8945	89.45%
CYP3A4 inhibition	-	0.9021	90.21%
CYP2C9 inhibition	-	0.8406	84.06%
CYP2C19 inhibition	-	0.8839	88.39%
CYP2D6 inhibition	-	0.8892	88.92%
CYP1A2 inhibition	-	0.9183	91.83%
CYP2C8 inhibition	-	0.9380	93.80%
CYP inhibitory promiscuity	-	0.9659	96.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8123	81.23%
Carcinogenicity (trinary)	Non-required	0.7167	71.67%
Eye corrosion	-	0.9103	91.03%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.8267	82.67%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6149	61.49%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6217	62.17%
skin sensitisation	-	0.8548	85.48%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.6994	69.94%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5069	50.69%
Acute Oral Toxicity (c)	III	0.7829	78.29%
Estrogen receptor binding	-	0.5517	55.17%
Androgen receptor binding	-	0.7504	75.04%
Thyroid receptor binding	-	0.5916	59.16%
Glucocorticoid receptor binding	-	0.5407	54.07%
Aromatase binding	-	0.8269	82.69%
PPAR gamma	-	0.7003	70.03%
Honey bee toxicity	-	0.8267	82.67%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.9910	99.10%

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	98.32%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.08%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.61%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.82%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.56%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.07%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.59%	95.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.09%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.07%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.01%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.59%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.27%	92.50%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.39%	97.53%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.72%	94.80%
CHEMBL226	P30542	Adenosine A1 receptor	80.33%	95.93%

Plants that contains it

• Lycium barbarum
• Lycium chinense

Cross-Links

• PubChem: 18676664
• NPASS: NPC77448