Methyl 8-hydroxy-2,6-dimethyloct-2-enoate

Details

• Internal ID: 20c84593-4bd1-4f4d-9906-719ff6114abd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: methyl 8-hydroxy-2,6-dimethyloct-2-enoate
• SMILES (Canonical): CC(CCC=C(C)C(=O)OC)CCO
• SMILES (Isomeric): CC(CCC=C(C)C(=O)OC)CCO
• InChI: InChI=1S/C11H20O3/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6,9,12H,4-5,7-8H2,1-3H3
• InChI Key: MOBABZAVADBVLY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₃
• Molecular Weight: 200.27 g/mol
• Exact Mass: 200.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	+	0.9441	94.41%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7156	71.56%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9159	91.59%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8601	86.01%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.7725	77.25%
CYP3A4 substrate	-	0.5745	57.45%
CYP2C9 substrate	-	0.5939	59.39%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.8816	88.16%
CYP2C9 inhibition	-	0.8959	89.59%
CYP2C19 inhibition	-	0.9121	91.21%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.8001	80.01%
CYP2C8 inhibition	-	0.9830	98.30%
CYP inhibitory promiscuity	-	0.9003	90.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.7437	74.37%
Eye corrosion	-	0.7589	75.89%
Eye irritation	+	0.7359	73.59%
Skin irritation	-	0.5610	56.10%
Skin corrosion	-	0.9813	98.13%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4046	40.46%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5611	56.11%
skin sensitisation	-	0.5813	58.13%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.6666	66.66%
Acute Oral Toxicity (c)	III	0.6465	64.65%
Estrogen receptor binding	-	0.9647	96.47%
Androgen receptor binding	-	0.9088	90.88%
Thyroid receptor binding	-	0.7719	77.19%
Glucocorticoid receptor binding	-	0.8459	84.59%
Aromatase binding	-	0.7651	76.51%
PPAR gamma	-	0.7813	78.13%
Honey bee toxicity	-	0.8416	84.16%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.8680	86.80%

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	93.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.93%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.25%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.36%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.17%	91.11%
CHEMBL2885	P07451	Carbonic anhydrase III	84.86%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.45%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.42%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.31%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.38%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	81.72%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	81.48%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.28%	92.88%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.13%	100.00%

Plants that contains it

• Hoffmannia strigillosa

Cross-Links

• PubChem: 78061827
• LOTUS: LTS0029327
• wikiData: Q105168734