[4-Hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate

Details

• Internal ID: c2a26b3b-2df8-42ff-a4bb-389479cb384b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
• InChI: InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-8-11(6-7-13(14)22)10-27-19(26)12-4-2-1-3-5-12/h1-8,15-18,20-25H,9-10H2
• InChI Key: VUIFKSAQRHGZDL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₉
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.12638228 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.07
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7791	77.91%
Caco-2	-	0.9395	93.95%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.6516	65.16%
OATP2B1 inhibitior	+	0.5744	57.44%
OATP1B1 inhibitior	+	0.9081	90.81%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5714	57.14%
P-glycoprotein inhibitior	-	0.7251	72.51%
P-glycoprotein substrate	-	0.9266	92.66%
CYP3A4 substrate	+	0.5260	52.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8551	85.51%
CYP3A4 inhibition	-	0.9003	90.03%
CYP2C9 inhibition	-	0.8789	87.89%
CYP2C19 inhibition	-	0.9210	92.10%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.9357	93.57%
CYP2C8 inhibition	+	0.7284	72.84%
CYP inhibitory promiscuity	-	0.7291	72.91%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7010	70.10%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.8680	86.80%
Skin irritation	-	0.8497	84.97%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6956	69.56%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	-	0.7694	76.94%
skin sensitisation	-	0.8539	85.39%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8071	80.71%
Acute Oral Toxicity (c)	III	0.6114	61.14%
Estrogen receptor binding	+	0.6138	61.38%
Androgen receptor binding	+	0.6203	62.03%
Thyroid receptor binding	+	0.5157	51.57%
Glucocorticoid receptor binding	-	0.6299	62.99%
Aromatase binding	+	0.5560	55.60%
PPAR gamma	+	0.6447	64.47%
Honey bee toxicity	-	0.7689	76.89%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6204	62.04%
Fish aquatic toxicity	+	0.7614	76.14%

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	97.43%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.96%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.17%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.56%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.85%	89.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.53%	95.50%
CHEMBL3891	P07384	Calpain 1	85.89%	93.04%
CHEMBL1951	P21397	Monoamine oxidase A	85.22%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.98%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.77%	94.73%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.49%	89.44%
CHEMBL2535	P11166	Glucose transporter	81.32%	98.75%
CHEMBL3194	P02766	Transthyretin	80.31%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73236922
• LOTUS: LTS0231612
• wikiData: Q105297231