[1,2-Dimethyl-2-(4-methylphenyl)cyclopentyl]methyl acetate

Details

• Internal ID: 5a0b4d5e-2356-4588-8a9e-a6acef1d7ed3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [1,2-dimethyl-2-(4-methylphenyl)cyclopentyl]methyl acetate
• SMILES (Canonical): CC1=CC=C(C=C1)C2(CCCC2(C)COC(=O)C)C
• SMILES (Isomeric): CC1=CC=C(C=C1)C2(CCCC2(C)COC(=O)C)C
• InChI: InChI=1S/C17H24O2/c1-13-6-8-15(9-7-13)17(4)11-5-10-16(17,3)12-19-14(2)18/h6-9H,5,10-12H2,1-4H3
• InChI Key: ZHOBFAUFESISCM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.9625	96.25%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8021	80.21%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.8775	87.75%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4762	47.62%
P-glycoprotein inhibitior	-	0.8712	87.12%
P-glycoprotein substrate	-	0.9397	93.97%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8173	81.73%
CYP2D6 substrate	-	0.8470	84.70%
CYP3A4 inhibition	-	0.9241	92.41%
CYP2C9 inhibition	-	0.7746	77.46%
CYP2C19 inhibition	-	0.7439	74.39%
CYP2D6 inhibition	-	0.8720	87.20%
CYP1A2 inhibition	-	0.6941	69.41%
CYP2C8 inhibition	-	0.8306	83.06%
CYP inhibitory promiscuity	-	0.6280	62.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5182	51.82%
Eye corrosion	-	0.9309	93.09%
Eye irritation	+	0.6954	69.54%
Skin irritation	-	0.6941	69.41%
Skin corrosion	-	0.9960	99.60%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3736	37.36%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6398	63.98%
skin sensitisation	-	0.6408	64.08%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5816	58.16%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.4924	49.24%
Acute Oral Toxicity (c)	III	0.5068	50.68%
Estrogen receptor binding	+	0.6439	64.39%
Androgen receptor binding	+	0.5862	58.62%
Thyroid receptor binding	-	0.5234	52.34%
Glucocorticoid receptor binding	-	0.7720	77.20%
Aromatase binding	+	0.5369	53.69%
PPAR gamma	-	0.6551	65.51%
Honey bee toxicity	-	0.9611	96.11%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5105	51.05%
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	96.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.87%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.35%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.74%	94.45%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.66%	91.65%
CHEMBL1937	Q92769	Histone deacetylase 2	81.21%	94.75%
CHEMBL5028	O14672	ADAM10	80.77%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13894900
• LOTUS: LTS0020726
• wikiData: Q105375893