[5-methyl-2-[(2E)-6-methylhepta-2,5-dien-2-yl]phenyl] acetate

Details

• Internal ID: d33bd481-01d8-4813-bdb9-be9c5799dc90
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [5-methyl-2-[(2E)-6-methylhepta-2,5-dien-2-yl]phenyl] acetate
• InChI: InChI=1S/C17H22O2/c1-12(2)7-6-8-14(4)16-10-9-13(3)11-17(16)19-15(5)18/h7-11H,6H2,1-5H3/b14-8+
• InChI Key: PSUQEZIWSCFJOE-RIYZIHGNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.68
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.9136	91.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8701	87.01%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9460	94.60%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5580	55.80%
P-glycoprotein inhibitior	-	0.8395	83.95%
P-glycoprotein substrate	-	0.9454	94.54%
CYP3A4 substrate	-	0.6266	62.66%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.8905	89.05%
CYP2C9 inhibition	-	0.8360	83.60%
CYP2C19 inhibition	+	0.7221	72.21%
CYP2D6 inhibition	-	0.8496	84.96%
CYP1A2 inhibition	+	0.8158	81.58%
CYP2C8 inhibition	-	0.7634	76.34%
CYP inhibitory promiscuity	+	0.8148	81.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6432	64.32%
Carcinogenicity (trinary)	Non-required	0.6562	65.62%
Eye corrosion	-	0.8705	87.05%
Eye irritation	+	0.8630	86.30%
Skin irritation	-	0.5848	58.48%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7314	73.14%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.7891	78.91%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5947	59.47%
Acute Oral Toxicity (c)	III	0.8495	84.95%
Estrogen receptor binding	+	0.5795	57.95%
Androgen receptor binding	-	0.5470	54.70%
Thyroid receptor binding	-	0.6368	63.68%
Glucocorticoid receptor binding	+	0.5798	57.98%
Aromatase binding	+	0.6388	63.88%
PPAR gamma	-	0.5817	58.17%
Honey bee toxicity	-	0.8983	89.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7007	70.07%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.76%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.21%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.93%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.42%	96.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.74%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.44%	81.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.74%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.35%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.77%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21637533
• LOTUS: LTS0092946
• wikiData: Q105214403