[4-(4-Acetyloxy-2-hydroxy-5-methylhex-5-en-2-yl)cyclohexyl]methyl acetate

Details

• Internal ID: 1697f0a2-9e24-4698-814d-947d37dbeec9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [4-(4-acetyloxy-2-hydroxy-5-methylhex-5-en-2-yl)cyclohexyl]methyl acetate
• InChI: InChI=1S/C18H30O5/c1-12(2)17(23-14(4)20)10-18(5,21)16-8-6-15(7-9-16)11-22-13(3)19/h15-17,21H,1,6-11H2,2-5H3
• InChI Key: MMUHWJFYDCOUMO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₅
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9764	97.64%
Caco-2	-	0.5599	55.99%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8749	87.49%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9303	93.03%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6412	64.12%
BSEP inhibitior	-	0.5938	59.38%
P-glycoprotein inhibitior	-	0.5927	59.27%
P-glycoprotein substrate	-	0.7821	78.21%
CYP3A4 substrate	+	0.5941	59.41%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8835	88.35%
CYP3A4 inhibition	-	0.5665	56.65%
CYP2C9 inhibition	-	0.6737	67.37%
CYP2C19 inhibition	-	0.7893	78.93%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.8034	80.34%
CYP2C8 inhibition	-	0.7316	73.16%
CYP inhibitory promiscuity	-	0.8975	89.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6076	60.76%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.7113	71.13%
Skin irritation	-	0.5851	58.51%
Skin corrosion	-	0.9828	98.28%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7040	70.40%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5343	53.43%
skin sensitisation	-	0.6519	65.19%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.4798	47.98%
Acute Oral Toxicity (c)	III	0.6526	65.26%
Estrogen receptor binding	+	0.6307	63.07%
Androgen receptor binding	-	0.7794	77.94%
Thyroid receptor binding	+	0.6114	61.14%
Glucocorticoid receptor binding	+	0.5648	56.48%
Aromatase binding	+	0.5608	56.08%
PPAR gamma	-	0.7226	72.26%
Honey bee toxicity	-	0.6353	63.53%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.35%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	99.11%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.61%	97.21%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.61%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.71%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.69%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.24%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.92%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.51%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.96%	89.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.82%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.62%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.75%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.22%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.00%	100.00%

Plants that contains it

• Baccharis latifolia

Cross-Links

• PubChem: 162952570
• LOTUS: LTS0035301
• wikiData: Q105168083