(2-Methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate

Details

• Internal ID: f84337ea-7296-49db-bddf-4f3cc644cebb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC(=CCCC(=C)C=C)C
• SMILES (Isomeric): CC(C)CC(=O)OCC(=CCCC(=C)C=C)C
• InChI: InChI=1S/C15H24O2/c1-6-13(4)8-7-9-14(5)11-17-15(16)10-12(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3
• InChI Key: FTVXQTWXHVLVBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8506	85.06%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6082	60.82%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.8745	87.45%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6450	64.50%
P-glycoprotein inhibitior	-	0.9277	92.77%
P-glycoprotein substrate	-	0.8642	86.42%
CYP3A4 substrate	-	0.5142	51.42%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8863	88.63%
CYP3A4 inhibition	-	0.8977	89.77%
CYP2C9 inhibition	-	0.8979	89.79%
CYP2C19 inhibition	-	0.8645	86.45%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.7282	72.82%
CYP2C8 inhibition	-	0.8795	87.95%
CYP inhibitory promiscuity	-	0.7975	79.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.5268	52.68%
Eye corrosion	+	0.7822	78.22%
Eye irritation	+	0.7163	71.63%
Skin irritation	+	0.7856	78.56%
Skin corrosion	-	0.9921	99.21%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4064	40.64%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.5892	58.92%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7753	77.53%
Acute Oral Toxicity (c)	III	0.7281	72.81%
Estrogen receptor binding	-	0.8380	83.80%
Androgen receptor binding	-	0.8175	81.75%
Thyroid receptor binding	-	0.7937	79.37%
Glucocorticoid receptor binding	-	0.5568	55.68%
Aromatase binding	-	0.7541	75.41%
PPAR gamma	-	0.6495	64.95%
Honey bee toxicity	-	0.7545	75.45%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9913	99.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.53%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.19%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.51%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.92%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.69%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.06%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.01%	91.19%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	82.47%	97.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.41%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.79%	96.95%

Plants that contains it

• Argyranthemum adauctum

Cross-Links

• PubChem: 163020527
• LOTUS: LTS0016796
• wikiData: Q105001418