(alphaR,1S,3S,4R)-alpha,4-Dimethyl-2-oxo-3-(3-oxobutyl)-cyclohexaneaceticAcid

Details

• Internal ID: b2d8d2f5-896d-45b5-a3f3-f1cd3e249912
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 2-[4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propanoic acid
• SMILES (Canonical): CC1CCC(C(=O)C1CCC(=O)C)C(C)C(=O)O
• SMILES (Isomeric): CC1CCC(C(=O)C1CCC(=O)C)C(C)C(=O)O
• InChI: InChI=1S/C14H22O4/c1-8-4-6-12(10(3)14(17)18)13(16)11(8)7-5-9(2)15/h8,10-12H,4-7H2,1-3H3,(H,17,18)
• InChI Key: SRIAUFRKRAJBGZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9382	93.82%
Caco-2	+	0.8614	86.14%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9075	90.75%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8866	88.66%
P-glycoprotein inhibitior	-	0.9091	90.91%
P-glycoprotein substrate	-	0.7564	75.64%
CYP3A4 substrate	-	0.5702	57.02%
CYP2C9 substrate	+	0.6594	65.94%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.7499	74.99%
CYP2C9 inhibition	-	0.9127	91.27%
CYP2C19 inhibition	-	0.9505	95.05%
CYP2D6 inhibition	-	0.8446	84.46%
CYP1A2 inhibition	-	0.8952	89.52%
CYP2C8 inhibition	-	0.9702	97.02%
CYP inhibitory promiscuity	-	0.9828	98.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8438	84.38%
Carcinogenicity (trinary)	Non-required	0.7984	79.84%
Eye corrosion	-	0.9595	95.95%
Eye irritation	-	0.7536	75.36%
Skin irritation	-	0.6067	60.67%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	-	0.5944	59.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5916	59.16%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7460	74.60%
skin sensitisation	-	0.7953	79.53%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5065	50.65%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7041	70.41%
Acute Oral Toxicity (c)	III	0.8131	81.31%
Estrogen receptor binding	-	0.8395	83.95%
Androgen receptor binding	-	0.5190	51.90%
Thyroid receptor binding	-	0.7305	73.05%
Glucocorticoid receptor binding	-	0.5582	55.82%
Aromatase binding	-	0.8219	82.19%
PPAR gamma	-	0.8703	87.03%
Honey bee toxicity	-	0.9267	92.67%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9809	98.09%

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	98.86%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.11%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.15%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.56%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.83%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.78%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.97%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.29%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.63%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.92%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.84%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.56%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.42%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	81.41%	92.50%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 73802314
• LOTUS: LTS0150052
• wikiData: Q105259164