5-Hydroxymethylasterric acid

Details

• Internal ID: 7494ab18-5ca7-4ce0-b639-19220bd833fd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-(hydroxymethyl)benzoic acid
• InChI: InChI=1S/C17H16O9/c1-24-13-6-9(19)5-10(17(23)25-2)15(13)26-12-4-8(7-18)3-11(20)14(12)16(21)22/h3-6,18-20H,7H2,1-2H3,(H,21,22)
• InChI Key: LCKLPKVOZZBTLE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₉
• Molecular Weight: 364.30 g/mol
• Exact Mass: 364.07943208 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• CHEMBL3754623

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7705	77.05%
Caco-2	+	0.5661	56.61%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7657	76.57%
OATP2B1 inhibitior	-	0.7060	70.60%
OATP1B1 inhibitior	+	0.8605	86.05%
OATP1B3 inhibitior	+	0.8684	86.84%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5991	59.91%
P-glycoprotein inhibitior	-	0.7149	71.49%
P-glycoprotein substrate	-	0.7680	76.80%
CYP3A4 substrate	+	0.5248	52.48%
CYP2C9 substrate	-	0.6204	62.04%
CYP2D6 substrate	-	0.8740	87.40%
CYP3A4 inhibition	-	0.7180	71.80%
CYP2C9 inhibition	+	0.5719	57.19%
CYP2C19 inhibition	-	0.7086	70.86%
CYP2D6 inhibition	-	0.8437	84.37%
CYP1A2 inhibition	-	0.6178	61.78%
CYP2C8 inhibition	+	0.8039	80.39%
CYP inhibitory promiscuity	-	0.5754	57.54%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8097	80.97%
Carcinogenicity (trinary)	Non-required	0.8089	80.89%
Eye corrosion	-	0.9882	98.82%
Eye irritation	+	0.6159	61.59%
Skin irritation	-	0.8115	81.15%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	-	0.6423	64.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.5355	53.55%
Micronuclear	-	0.5067	50.67%
Hepatotoxicity	-	0.6383	63.83%
skin sensitisation	-	0.8728	87.28%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7714	77.14%
Acute Oral Toxicity (c)	III	0.7230	72.30%
Estrogen receptor binding	+	0.8176	81.76%
Androgen receptor binding	-	0.5637	56.37%
Thyroid receptor binding	-	0.6240	62.40%
Glucocorticoid receptor binding	+	0.7637	76.37%
Aromatase binding	-	0.4919	49.19%
PPAR gamma	+	0.7652	76.52%
Honey bee toxicity	-	0.9022	90.22%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9605	96.05%

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	97.68%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.43%	95.17%
CHEMBL1255126	O15151	Protein Mdm4	95.95%	90.20%
CHEMBL4040	P28482	MAP kinase ERK2	95.67%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.36%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.88%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.25%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.23%	94.42%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL3194	P02766	Transthyretin	87.96%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.38%	90.00%
CHEMBL2535	P11166	Glucose transporter	86.10%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.08%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.29%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.18%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	80.21%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.18%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127037582
• LOTUS: LTS0209475
• wikiData: Q77502406