2-[4-Methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl formate

Details

• Internal ID: e3cabc2c-bc96-4ad9-91ca-77484a3b8db2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 2-[4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl formate
• SMILES (Canonical): CC1CCC(C(=O)C1CCC(=O)C)C(C)COC=O
• SMILES (Isomeric): CC1CCC(C(=O)C1CCC(=O)C)C(C)COC=O
• InChI: InChI=1S/C15H24O4/c1-10-4-6-14(11(2)8-19-9-16)15(18)13(10)7-5-12(3)17/h9-11,13-14H,4-8H2,1-3H3
• InChI Key: PHOZAQZIHUYNHM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	+	0.7123	71.23%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9212	92.12%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9153	91.53%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5764	57.64%
P-glycoprotein inhibitior	-	0.8700	87.00%
P-glycoprotein substrate	-	0.6385	63.85%
CYP3A4 substrate	+	0.5215	52.15%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.8067	80.67%
CYP2C9 inhibition	-	0.8898	88.98%
CYP2C19 inhibition	-	0.9074	90.74%
CYP2D6 inhibition	-	0.8051	80.51%
CYP1A2 inhibition	-	0.8572	85.72%
CYP2C8 inhibition	-	0.9269	92.69%
CYP inhibitory promiscuity	-	0.9382	93.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8223	82.23%
Carcinogenicity (trinary)	Non-required	0.6709	67.09%
Eye corrosion	-	0.9515	95.15%
Eye irritation	-	0.7950	79.50%
Skin irritation	-	0.8676	86.76%
Skin corrosion	-	0.9938	99.38%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4482	44.82%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6908	69.08%
skin sensitisation	-	0.8584	85.84%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.7438	74.38%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6269	62.69%
Acute Oral Toxicity (c)	III	0.6186	61.86%
Estrogen receptor binding	-	0.6652	66.52%
Androgen receptor binding	+	0.6011	60.11%
Thyroid receptor binding	-	0.7741	77.41%
Glucocorticoid receptor binding	+	0.6751	67.51%
Aromatase binding	-	0.7648	76.48%
PPAR gamma	-	0.8477	84.77%
Honey bee toxicity	-	0.8279	82.79%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9854	98.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.98%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	87.81%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.59%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.02%	94.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.76%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.11%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.67%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.72%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.72%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.39%	89.00%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 14629418
• LOTUS: LTS0089919
• wikiData: Q105209133