Methyl 2-hydroxy-6-[1-(3-methylbutanoyloxy)hexa-2,4-diynyl]benzoate

Details

• Internal ID: f68635a0-5095-40b2-a367-77bd340145c4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters
• IUPAC Name: methyl 2-hydroxy-6-[1-(3-methylbutanoyloxy)hexa-2,4-diynyl]benzoate
• InChI: InChI=1S/C19H20O5/c1-5-6-7-11-16(24-17(21)12-13(2)3)14-9-8-10-15(20)18(14)19(22)23-4/h8-10,13,16,20H,12H2,1-4H3
• InChI Key: OPUFXKFPCLDUKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 5
• 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	+	0.9750	97.50%
Caco-2	-	0.5638	56.38%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9129	91.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8928	89.28%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5761	57.61%
P-glycoprotein inhibitior	-	0.7680	76.80%
P-glycoprotein substrate	-	0.5677	56.77%
CYP3A4 substrate	+	0.5967	59.67%
CYP2C9 substrate	+	0.5919	59.19%
CYP2D6 substrate	-	0.8703	87.03%
CYP3A4 inhibition	-	0.7593	75.93%
CYP2C9 inhibition	-	0.8443	84.43%
CYP2C19 inhibition	-	0.8191	81.91%
CYP2D6 inhibition	-	0.8352	83.52%
CYP1A2 inhibition	-	0.6337	63.37%
CYP2C8 inhibition	-	0.6188	61.88%
CYP inhibitory promiscuity	-	0.9261	92.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5805	58.05%
Carcinogenicity (trinary)	Non-required	0.7083	70.83%
Eye corrosion	-	0.9115	91.15%
Eye irritation	-	0.8790	87.90%
Skin irritation	-	0.8721	87.21%
Skin corrosion	-	0.9530	95.30%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5330	53.30%
Micronuclear	-	0.6652	66.52%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.7849	78.49%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5220	52.20%
Acute Oral Toxicity (c)	II	0.5284	52.84%
Estrogen receptor binding	+	0.5570	55.70%
Androgen receptor binding	+	0.6051	60.51%
Thyroid receptor binding	+	0.6056	60.56%
Glucocorticoid receptor binding	+	0.6023	60.23%
Aromatase binding	+	0.5876	58.76%
PPAR gamma	-	0.5273	52.73%
Honey bee toxicity	-	0.8807	88.07%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9764	97.64%

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	96.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.88%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.42%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.42%	94.45%
CHEMBL2535	P11166	Glucose transporter	88.34%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.71%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.83%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.41%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.19%	99.15%
CHEMBL5028	O14672	ADAM10	81.80%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.22%	90.71%

Plants that contains it

• Argyranthemum frutescens

Cross-Links

• PubChem: 10245932
• LOTUS: LTS0236833
• wikiData: Q105196568