Methyl 6-hydroxy-2,6-dimethylocta-2,7-dienoate

Details

• Internal ID: d5298f50-a850-4bfe-9dc3-41785f7873d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: methyl 6-hydroxy-2,6-dimethylocta-2,7-dienoate
• SMILES (Canonical): CC(=CCCC(C)(C=C)O)C(=O)OC
• SMILES (Isomeric): CC(=CCCC(C)(C=C)O)C(=O)OC
• InChI: InChI=1S/C11H18O3/c1-5-11(3,13)8-6-7-9(2)10(12)14-4/h5,7,13H,1,6,8H2,2-4H3
• InChI Key: NWDBBLFNNILKKJ-UHFFFAOYSA-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: 1.70
• 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	+	0.9849	98.49%
Caco-2	+	0.7902	79.02%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6454	64.54%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9270	92.70%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8861	88.61%
P-glycoprotein inhibitior	-	0.9635	96.35%
P-glycoprotein substrate	-	0.9178	91.78%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8874	88.74%
CYP3A4 inhibition	-	0.8778	87.78%
CYP2C9 inhibition	-	0.8457	84.57%
CYP2C19 inhibition	-	0.8852	88.52%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.8340	83.40%
CYP2C8 inhibition	-	0.8397	83.97%
CYP inhibitory promiscuity	-	0.9282	92.82%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.5915	59.15%
Carcinogenicity (trinary)	Non-required	0.6507	65.07%
Eye corrosion	-	0.8169	81.69%
Eye irritation	+	0.6428	64.28%
Skin irritation	+	0.6933	69.33%
Skin corrosion	-	0.9230	92.30%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5290	52.90%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5765	57.65%
skin sensitisation	+	0.7221	72.21%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8309	83.09%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.6856	68.56%
Acute Oral Toxicity (c)	III	0.5620	56.20%
Estrogen receptor binding	-	0.7971	79.71%
Androgen receptor binding	-	0.8924	89.24%
Thyroid receptor binding	-	0.7399	73.99%
Glucocorticoid receptor binding	-	0.5138	51.38%
Aromatase binding	-	0.8542	85.42%
PPAR gamma	-	0.6316	63.16%
Honey bee toxicity	-	0.7483	74.83%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7668	76.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.37%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	89.54%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.14%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.85%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.89%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.35%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.85%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.42%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.94%	97.21%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.39%	90.93%
CHEMBL2581	P07339	Cathepsin D	82.27%	98.95%

Plants that contains it

• Iryanthera grandis
• Picris hieracioides
• Piper aduncum
• Swertia chirayta

Cross-Links

• PubChem: 72728877
• LOTUS: LTS0004113
• wikiData: Q105215285