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

Details

• Internal ID: f971d688-cfc6-46e6-bfd9-a401c5c195d5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoic acid
• InChI: InChI=1S/C19H26O15/c20-3-8-11(23)13(25)15(27)18(33-8)31-5-1-6(22)10(17(29)30)7(2-5)32-19-16(28)14(26)12(24)9(4-21)34-19/h1-2,8-9,11-16,18-28H,3-4H2,(H,29,30)
• InChI Key: PEGBUSQCBFQMTD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₁₅
• Molecular Weight: 494.40 g/mol
• Exact Mass: 494.12717012 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -4.55
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• 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	-	0.8994	89.94%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6354	63.54%
OATP2B1 inhibitior	-	0.5711	57.11%
OATP1B1 inhibitior	+	0.9387	93.87%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9232	92.32%
P-glycoprotein inhibitior	-	0.7996	79.96%
P-glycoprotein substrate	-	0.9669	96.69%
CYP3A4 substrate	-	0.5613	56.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8824	88.24%
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	-	0.6818	68.18%
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	-	0.8415	84.15%
Skin irritation	-	0.8391	83.91%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.7593	75.93%
Human Ether-a-go-go-Related Gene inhibition	+	0.7083	70.83%
Micronuclear	-	0.5808	58.08%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.8374	83.74%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5369	53.69%
Acute Oral Toxicity (c)	III	0.5617	56.17%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6687	66.87%
Thyroid receptor binding	-	0.5672	56.72%
Glucocorticoid receptor binding	-	0.5878	58.78%
Aromatase binding	+	0.5564	55.64%
PPAR gamma	+	0.5439	54.39%
Honey bee toxicity	-	0.8343	83.43%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
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	97.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL3194	P02766	Transthyretin	92.46%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.06%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.20%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	85.15%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.76%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.59%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.40%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.87%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.70%	89.00%

Plants that contains it

• Helichrysum arenarium

Cross-Links

• PubChem: 162916147
• LOTUS: LTS0108150
• wikiData: Q105207092