Methyl 8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienoate

Details

• Internal ID: fc5582be-ced4-4958-8055-ca7537dac342
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: methyl 8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienoate
• InChI: InChI=1S/C17H22O4/c1-12(5-4-6-13(2)17(20)21-3)7-8-14-11-15(18)9-10-16(14)19/h6-7,9-11,18-19H,4-5,8H2,1-3H3
• InChI Key: MJGFICABMFGCKV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	+	0.6833	68.33%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8964	89.64%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9129	91.29%
OATP1B3 inhibitior	+	0.8665	86.65%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6452	64.52%
P-glycoprotein inhibitior	-	0.8394	83.94%
P-glycoprotein substrate	-	0.7956	79.56%
CYP3A4 substrate	-	0.5207	52.07%
CYP2C9 substrate	-	0.5773	57.73%
CYP2D6 substrate	-	0.8569	85.69%
CYP3A4 inhibition	-	0.6135	61.35%
CYP2C9 inhibition	-	0.5506	55.06%
CYP2C19 inhibition	+	0.6311	63.11%
CYP2D6 inhibition	-	0.7733	77.33%
CYP1A2 inhibition	+	0.7064	70.64%
CYP2C8 inhibition	-	0.5711	57.11%
CYP inhibitory promiscuity	-	0.5337	53.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7341	73.41%
Carcinogenicity (trinary)	Non-required	0.7164	71.64%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8050	80.50%
Skin irritation	-	0.7589	75.89%
Skin corrosion	-	0.9688	96.88%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4312	43.12%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6888	68.88%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4695	46.95%
Acute Oral Toxicity (c)	III	0.4281	42.81%
Estrogen receptor binding	+	0.8314	83.14%
Androgen receptor binding	-	0.4818	48.18%
Thyroid receptor binding	+	0.6530	65.30%
Glucocorticoid receptor binding	+	0.7952	79.52%
Aromatase binding	+	0.6744	67.44%
PPAR gamma	+	0.8395	83.95%
Honey bee toxicity	-	0.8709	87.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.20%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.45%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.93%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.60%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.23%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.36%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.48%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.38%	99.15%
CHEMBL2535	P11166	Glucose transporter	83.95%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.93%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.50%	93.10%

Plants that contains it

• Cordia elaeagnoides

Cross-Links

• PubChem: 162849860
• LOTUS: LTS0219002
• wikiData: Q105311377