methyl (2R)-2,7-dimethyloct-6-enoate

Details

• Internal ID: 87552b99-478c-4d5c-a08d-ca7d4b589f5c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl (2R)-2,7-dimethyloct-6-enoate
• SMILES (Canonical): CC(CCCC=C(C)C)C(=O)OC
• SMILES (Isomeric): C[C@H](CCCC=C(C)C)C(=O)OC
• InChI: InChI=1S/C11H20O2/c1-9(2)7-5-6-8-10(3)11(12)13-4/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1
• InChI Key: PCSUEYYJYRJKHF-SNVBAGLBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.27 g/mol
• Exact Mass: 184.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.8773	87.73%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4184	41.84%
OATP2B1 inhibitior	-	0.8435	84.35%
OATP1B1 inhibitior	+	0.9458	94.58%
OATP1B3 inhibitior	+	0.8688	86.88%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9399	93.99%
P-glycoprotein inhibitior	-	0.9732	97.32%
P-glycoprotein substrate	-	0.8900	89.00%
CYP3A4 substrate	-	0.5523	55.23%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9848	98.48%
CYP2C9 inhibition	-	0.9158	91.58%
CYP2C19 inhibition	-	0.8972	89.72%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.8680	86.80%
CYP2C8 inhibition	-	0.9852	98.52%
CYP inhibitory promiscuity	-	0.8183	81.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.6025	60.25%
Eye corrosion	+	0.6512	65.12%
Eye irritation	+	0.9359	93.59%
Skin irritation	+	0.8352	83.52%
Skin corrosion	-	0.9613	96.13%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4686	46.86%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5949	59.49%
skin sensitisation	+	0.7546	75.46%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.7059	70.59%
Acute Oral Toxicity (c)	III	0.7374	73.74%
Estrogen receptor binding	-	0.9102	91.02%
Androgen receptor binding	-	0.7420	74.20%
Thyroid receptor binding	-	0.7919	79.19%
Glucocorticoid receptor binding	-	0.8422	84.22%
Aromatase binding	-	0.8077	80.77%
PPAR gamma	-	0.8224	82.24%
Honey bee toxicity	-	0.9131	91.31%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9085	90.85%

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	93.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.17%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.70%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.09%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.93%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.83%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.12%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.41%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.13%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	83.02%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.34%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.93%	94.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.39%	87.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.08%	89.50%

Plants that contains it

• Juniperus sabina

Cross-Links

• PubChem: 163009702
• LOTUS: LTS0148784
• wikiData: Q105205982