[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate

Details

• Internal ID: 10335034-64c0-45ca-b7f3-3b5eaf4125c8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC(=CCCC(C)(C=C)O)C
• SMILES (Isomeric): CC(C)CC(=O)OC/C(=C/CC[C@@](C)(C=C)O)/C
• InChI: InChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3/b13-8+/t15-/m1/s1
• InChI Key: KJYMNPLQWSOOKV-XETPBLJFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.8972	89.72%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8321	83.21%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9141	91.41%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6387	63.87%
P-glycoprotein inhibitior	-	0.9297	92.97%
P-glycoprotein substrate	-	0.8717	87.17%
CYP3A4 substrate	+	0.5262	52.62%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8835	88.35%
CYP3A4 inhibition	-	0.7566	75.66%
CYP2C9 inhibition	-	0.7404	74.04%
CYP2C19 inhibition	-	0.8639	86.39%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.7641	76.41%
CYP2C8 inhibition	-	0.8378	83.78%
CYP inhibitory promiscuity	-	0.8984	89.84%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5910	59.10%
Eye corrosion	-	0.8315	83.15%
Eye irritation	-	0.5896	58.96%
Skin irritation	+	0.5490	54.90%
Skin corrosion	-	0.9767	97.67%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4834	48.34%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6299	62.99%
skin sensitisation	+	0.6344	63.44%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6045	60.45%
Acute Oral Toxicity (c)	III	0.6227	62.27%
Estrogen receptor binding	-	0.7984	79.84%
Androgen receptor binding	-	0.7777	77.77%
Thyroid receptor binding	-	0.6350	63.50%
Glucocorticoid receptor binding	-	0.5431	54.31%
Aromatase binding	-	0.8388	83.88%
PPAR gamma	-	0.5751	57.51%
Honey bee toxicity	-	0.7566	75.66%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9782	97.82%

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	95.39%	83.82%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.22%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.51%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	90.00%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.01%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.77%	90.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.23%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.06%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.23%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.59%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.27%	94.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.63%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.41%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.00%	89.34%

Plants that contains it

• Juniperus thurifera

Cross-Links

• PubChem: 162939933
• LOTUS: LTS0244498
• wikiData: Q105142059