[(Z,6R)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate

Details

• Internal ID: c3174149-c692-4508-b200-520d7dcff639
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(Z,6R)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate
• SMILES (Canonical): CC1=CC=C(C=C1)C(C)CCC=C(C)COC(=O)C
• SMILES (Isomeric): CC1=CC=C(C=C1)[C@H](C)CC/C=C(/C)\COC(=O)C
• InChI: InChI=1S/C17H24O2/c1-13-8-10-17(11-9-13)15(3)7-5-6-14(2)12-19-16(4)18/h6,8-11,15H,5,7,12H2,1-4H3/b14-6-/t15-/m1/s1
• InChI Key: MGCGLWILILAXQZ-HWIKDYBBSA-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: 4.70
• Atomic LogP (AlogP): 4.39
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	+	0.8760	87.60%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5960	59.60%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.9244	92.44%
OATP1B3 inhibitior	+	0.8519	85.19%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.5824	58.24%
P-glycoprotein inhibitior	-	0.8593	85.93%
P-glycoprotein substrate	-	0.8942	89.42%
CYP3A4 substrate	-	0.5929	59.29%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.8606	86.06%
CYP2C9 inhibition	-	0.8616	86.16%
CYP2C19 inhibition	-	0.7203	72.03%
CYP2D6 inhibition	-	0.8827	88.27%
CYP1A2 inhibition	-	0.5707	57.07%
CYP2C8 inhibition	-	0.9610	96.10%
CYP inhibitory promiscuity	+	0.5287	52.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7528	75.28%
Carcinogenicity (trinary)	Non-required	0.5521	55.21%
Eye corrosion	-	0.8936	89.36%
Eye irritation	-	0.6235	62.35%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9969	99.69%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7878	78.78%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5776	57.76%
skin sensitisation	+	0.5112	51.12%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5125	51.25%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5156	51.56%
Acute Oral Toxicity (c)	III	0.9230	92.30%
Estrogen receptor binding	-	0.5751	57.51%
Androgen receptor binding	-	0.5929	59.29%
Thyroid receptor binding	-	0.6603	66.03%
Glucocorticoid receptor binding	-	0.6665	66.65%
Aromatase binding	-	0.7245	72.45%
PPAR gamma	-	0.7711	77.11%
Honey bee toxicity	-	0.9045	90.45%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6655	66.55%
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
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.30%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.44%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.35%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.55%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.22%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.63%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.66%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.78%	97.21%

Plants that contains it

• Pulicaria gnaphalodes

Cross-Links

• PubChem: 163186697
• LOTUS: LTS0109415
• wikiData: Q105163193