2,5-Bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoic acid

Details

• Internal ID: b6f777f7-8e37-4d48-8e46-497c2a08bd68
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoic acid
• InChI: InChI=1S/C19H26O14/c20-4-9-11(22)13(24)15(26)18(32-9)30-6-1-2-8(7(3-6)17(28)29)31-19-16(27)14(25)12(23)10(5-21)33-19/h1-3,9-16,18-27H,4-5H2,(H,28,29)
• InChI Key: UKNSSTLHIOAAQB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₁₄
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.13225550 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -4.26
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8327	83.27%
Caco-2	-	0.9067	90.67%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6354	63.54%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9480	94.80%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8686	86.86%
P-glycoprotein inhibitior	-	0.7707	77.07%
P-glycoprotein substrate	-	0.9794	97.94%
CYP3A4 substrate	-	0.6015	60.15%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8796	87.96%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.9083	90.83%
CYP2C19 inhibition	-	0.9302	93.02%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.9504	95.04%
CYP2C8 inhibition	-	0.7251	72.51%
CYP inhibitory promiscuity	-	0.7973	79.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6973	69.73%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.8165	81.65%
Skin irritation	-	0.8391	83.91%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.7623	76.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.6555	65.55%
Micronuclear	-	0.5808	58.08%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8374	83.74%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6047	60.47%
Acute Oral Toxicity (c)	III	0.5617	56.17%
Estrogen receptor binding	+	0.5472	54.72%
Androgen receptor binding	-	0.7101	71.01%
Thyroid receptor binding	-	0.5552	55.52%
Glucocorticoid receptor binding	-	0.5144	51.44%
Aromatase binding	-	0.4919	49.19%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8369	83.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8450	84.50%
Fish aquatic toxicity	-	0.4631	46.31%

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	93.15%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.39%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.33%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.77%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.32%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.26%	94.00%
CHEMBL4208	P20618	Proteasome component C5	85.11%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.44%	95.56%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.28%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	81.14%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.97%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%

Plants that contains it

• Peganum harmala

Cross-Links

• PubChem: 162989940
• LOTUS: LTS0237205
• wikiData: Q105274745