[2-(1-Acetyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl acetate

Details

• Internal ID: c755d892-1989-452e-bc05-058f97ee6344
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: [2-(1-acetyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl acetate
• InChI: InChI=1S/C14H22O4/c1-9-5-6-13(10(2)7-17-11(3)15)14(9)8-18-12(4)16/h7,9,13-14H,5-6,8H2,1-4H3
• InChI Key: UGSHXVXFFPLXBZ-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): 52.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	+	0.7843	78.43%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7458	74.58%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9440	94.40%
OATP1B3 inhibitior	+	0.9216	92.16%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8296	82.96%
P-glycoprotein inhibitior	-	0.8846	88.46%
P-glycoprotein substrate	-	0.8756	87.56%
CYP3A4 substrate	+	0.5283	52.83%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.8684	86.84%
CYP2C9 inhibition	-	0.7947	79.47%
CYP2C19 inhibition	-	0.8334	83.34%
CYP2D6 inhibition	-	0.8840	88.40%
CYP1A2 inhibition	-	0.7045	70.45%
CYP2C8 inhibition	-	0.8110	81.10%
CYP inhibitory promiscuity	-	0.6930	69.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7550	75.50%
Carcinogenicity (trinary)	Non-required	0.5936	59.36%
Eye corrosion	-	0.9211	92.11%
Eye irritation	-	0.7407	74.07%
Skin irritation	+	0.5439	54.39%
Skin corrosion	-	0.9891	98.91%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4946	49.46%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.7290	72.90%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.6094	60.94%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6247	62.47%
Acute Oral Toxicity (c)	III	0.6729	67.29%
Estrogen receptor binding	-	0.7990	79.90%
Androgen receptor binding	-	0.6295	62.95%
Thyroid receptor binding	-	0.6453	64.53%
Glucocorticoid receptor binding	-	0.5688	56.88%
Aromatase binding	-	0.7959	79.59%
PPAR gamma	-	0.8203	82.03%
Honey bee toxicity	-	0.8401	84.01%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.45%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.29%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.59%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.43%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.59%	94.80%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.09%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.62%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.46%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	81.99%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.54%	85.14%

Plants that contains it

• Nepeta ciliaris

Cross-Links

• PubChem: 162996988
• LOTUS: LTS0276149
• wikiData: Q105272555