[(Z,6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] 2-methylpropanoate

Details

• Internal ID: da337e8c-1aeb-450a-9877-5983f93e8cdf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(Z,6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] 2-methylpropanoate
• InChI: InChI=1S/C19H28O2/c1-14(2)19(20)21-13-16(4)7-6-8-17(5)18-11-9-15(3)10-12-18/h7,9-12,14,17H,6,8,13H2,1-5H3/b16-7-/t17-/m0/s1
• InChI Key: KGLMNOPKEMTZSH-UGIZUQJLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.02
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

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	+	0.7468	74.68%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6579	65.79%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.8108	81.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7800	78.00%
P-glycoprotein inhibitior	-	0.7193	71.93%
P-glycoprotein substrate	-	0.8890	88.90%
CYP3A4 substrate	-	0.5763	57.63%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.9039	90.39%
CYP2C9 inhibition	-	0.8297	82.97%
CYP2C19 inhibition	-	0.7292	72.92%
CYP2D6 inhibition	-	0.8945	89.45%
CYP1A2 inhibition	-	0.6193	61.93%
CYP2C8 inhibition	-	0.9481	94.81%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.5249	52.49%
Eye corrosion	-	0.9047	90.47%
Eye irritation	-	0.7551	75.51%
Skin irritation	+	0.5264	52.64%
Skin corrosion	-	0.9949	99.49%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7588	75.88%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5276	52.76%
skin sensitisation	+	0.6224	62.24%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5098	50.98%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5887	58.87%
Acute Oral Toxicity (c)	III	0.8611	86.11%
Estrogen receptor binding	-	0.5534	55.34%
Androgen receptor binding	+	0.5609	56.09%
Thyroid receptor binding	-	0.5216	52.16%
Glucocorticoid receptor binding	-	0.6323	63.23%
Aromatase binding	-	0.6498	64.98%
PPAR gamma	-	0.5575	55.75%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.6750	67.50%
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	95.25%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.13%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.75%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.81%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.04%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.01%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.80%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.30%	93.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.70%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.26%	94.45%

Plants that contains it

• Pulicaria gnaphalodes

Cross-Links

• PubChem: 163188100
• LOTUS: LTS0042336
• wikiData: Q105140836