[(4S)-3-oxo-4-propan-2-ylcyclohexen-1-yl]methyl acetate

Details

• Internal ID: 99fe731d-73f3-4586-be4e-ebc27231fe0d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [(4S)-3-oxo-4-propan-2-ylcyclohexen-1-yl]methyl acetate
• SMILES (Canonical): CC(C)C1CCC(=CC1=O)COC(=O)C
• SMILES (Isomeric): CC(C)[C@@H]1CCC(=CC1=O)COC(=O)C
• InChI: InChI=1S/C12H18O3/c1-8(2)11-5-4-10(6-12(11)14)7-15-9(3)13/h6,8,11H,4-5,7H2,1-3H3/t11-/m0/s1
• InChI Key: HJZUEQSIDSRXFD-NSHDSACASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.11
• 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	+	0.9952	99.52%
Caco-2	+	0.6987	69.87%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9201	92.01%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9353	93.53%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7910	79.10%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.8305	83.05%
CYP3A4 substrate	-	0.5187	51.87%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.9060	90.60%
CYP3A4 inhibition	-	0.8499	84.99%
CYP2C9 inhibition	-	0.6493	64.93%
CYP2C19 inhibition	-	0.5842	58.42%
CYP2D6 inhibition	-	0.6921	69.21%
CYP1A2 inhibition	+	0.5256	52.56%
CYP2C8 inhibition	-	0.9593	95.93%
CYP inhibitory promiscuity	-	0.6375	63.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7650	76.50%
Carcinogenicity (trinary)	Non-required	0.5808	58.08%
Eye corrosion	-	0.9524	95.24%
Eye irritation	+	0.7354	73.54%
Skin irritation	-	0.6129	61.29%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4049	40.49%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5463	54.63%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6776	67.76%
Acute Oral Toxicity (c)	III	0.8096	80.96%
Estrogen receptor binding	-	0.8880	88.80%
Androgen receptor binding	-	0.5174	51.74%
Thyroid receptor binding	-	0.8128	81.28%
Glucocorticoid receptor binding	-	0.6129	61.29%
Aromatase binding	-	0.8523	85.23%
PPAR gamma	-	0.8776	87.76%
Honey bee toxicity	-	0.9419	94.19%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9923	99.23%

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	97.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.99%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.29%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.45%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.46%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.96%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.87%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.56%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.55%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.29%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.26%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.64%	90.71%

Plants that contains it

• Chrysactinia mexicana

Cross-Links

• PubChem: 101656905
• LOTUS: LTS0169926
• wikiData: Q105029549