Methyl 2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate

Details

• Internal ID: 48b81e7d-a2c8-4fa8-8cce-d8fb7d01f1a4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: methyl 2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
• InChI: InChI=1S/C14H18O5/c1-8(2)5-6-9-11(18-3)7-10(15)12(13(9)16)14(17)19-4/h5,7,15-16H,6H2,1-4H3
• InChI Key: UOPQBBJHNRRUKO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.8314	83.14%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7538	75.38%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8435	84.35%
OATP1B3 inhibitior	+	0.8964	89.64%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8790	87.90%
P-glycoprotein inhibitior	-	0.8643	86.43%
P-glycoprotein substrate	-	0.8289	82.89%
CYP3A4 substrate	-	0.5312	53.12%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.8350	83.50%
CYP3A4 inhibition	-	0.8090	80.90%
CYP2C9 inhibition	+	0.6995	69.95%
CYP2C19 inhibition	+	0.7107	71.07%
CYP2D6 inhibition	-	0.8328	83.28%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.6262	62.62%
CYP inhibitory promiscuity	+	0.6122	61.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7485	74.85%
Carcinogenicity (trinary)	Non-required	0.7257	72.57%
Eye corrosion	-	0.9767	97.67%
Eye irritation	+	0.9141	91.41%
Skin irritation	-	0.7131	71.31%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4658	46.58%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.5544	55.44%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6849	68.49%
Acute Oral Toxicity (c)	III	0.6090	60.90%
Estrogen receptor binding	+	0.6817	68.17%
Androgen receptor binding	-	0.6229	62.29%
Thyroid receptor binding	-	0.5602	56.02%
Glucocorticoid receptor binding	+	0.5941	59.41%
Aromatase binding	+	0.5610	56.10%
PPAR gamma	+	0.8079	80.79%
Honey bee toxicity	-	0.9154	91.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9931	99.31%

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	98.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.53%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.88%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.19%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.21%	96.00%
CHEMBL2581	P07339	Cathepsin D	89.19%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.07%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.91%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.69%	85.14%
CHEMBL1255126	O15151	Protein Mdm4	84.53%	90.20%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.42%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.58%	97.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.88%	91.07%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.70%	98.11%
CHEMBL3194	P02766	Transthyretin	81.67%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.51%	95.50%

Plants that contains it

• Pedinophyllum interruptum

Cross-Links

• PubChem: 129861875
• LOTUS: LTS0040453
• wikiData: Q105276512