Methyl (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

Details

• Internal ID: f762ee92-479d-4540-a1ed-ee1818b9d1b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: methyl (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
• InChI: InChI=1S/C11H18O3/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6-7,12H,4-5,8H2,1-3H3/b9-7+,10-6+
• InChI Key: IVKXDHGCABLGAM-IDXDHNASSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₃
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9749	97.49%
Caco-2	+	0.9208	92.08%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6963	69.63%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9128	91.28%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8260	82.60%
P-glycoprotein inhibitior	-	0.9668	96.68%
P-glycoprotein substrate	-	0.9249	92.49%
CYP3A4 substrate	-	0.5455	54.55%
CYP2C9 substrate	-	0.7938	79.38%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	-	0.9070	90.70%
CYP2C9 inhibition	-	0.8409	84.09%
CYP2C19 inhibition	-	0.8726	87.26%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	-	0.7853	78.53%
CYP2C8 inhibition	-	0.9248	92.48%
CYP inhibitory promiscuity	-	0.8324	83.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6723	67.23%
Carcinogenicity (trinary)	Non-required	0.7057	70.57%
Eye corrosion	-	0.7590	75.90%
Eye irritation	+	0.8712	87.12%
Skin irritation	-	0.5269	52.69%
Skin corrosion	-	0.9890	98.90%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4043	40.43%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6822	68.22%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9034	90.34%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.7069	70.69%
Acute Oral Toxicity (c)	III	0.7080	70.80%
Estrogen receptor binding	-	0.9276	92.76%
Androgen receptor binding	-	0.8815	88.15%
Thyroid receptor binding	-	0.8618	86.18%
Glucocorticoid receptor binding	-	0.7486	74.86%
Aromatase binding	-	0.6893	68.93%
PPAR gamma	-	0.7413	74.13%
Honey bee toxicity	-	0.8991	89.91%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9570	95.70%

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	91.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.90%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.77%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.19%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.86%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	83.53%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	83.14%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.92%	94.45%

Plants that contains it

• Hoffmannia strigillosa

Cross-Links

• PubChem: 10375478
• LOTUS: LTS0016112
• wikiData: Q105121098