[2-(3-Acetyl-2,4,6-trihydroxyphenyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

Details

• Internal ID: 5bc326cd-ccc4-4a1a-8d4e-e926082cd6b2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
• InChI: InChI=1S/C21H22O11/c1-8(23)14-11(25)6-12(26)15(17(14)28)19-20(18(29)16(27)13(7-22)31-19)32-21(30)9-2-4-10(24)5-3-9/h2-6,13,16,18-20,22,24-29H,7H2,1H3
• InChI Key: ICMNHOKGFIREHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₁
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.11621151 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.09
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7297	72.97%
Caco-2	-	0.8679	86.79%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7423	74.23%
OATP2B1 inhibitior	-	0.5588	55.88%
OATP1B1 inhibitior	-	0.3265	32.65%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5288	52.88%
P-glycoprotein inhibitior	-	0.6343	63.43%
P-glycoprotein substrate	-	0.7513	75.13%
CYP3A4 substrate	+	0.6014	60.14%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8703	87.03%
CYP3A4 inhibition	-	0.9073	90.73%
CYP2C9 inhibition	-	0.8408	84.08%
CYP2C19 inhibition	-	0.9296	92.96%
CYP2D6 inhibition	-	0.9630	96.30%
CYP1A2 inhibition	-	0.9113	91.13%
CYP2C8 inhibition	+	0.6563	65.63%
CYP inhibitory promiscuity	-	0.7677	76.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7532	75.32%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.8089	80.89%
Skin irritation	-	0.8638	86.38%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6556	65.56%
Micronuclear	+	0.6133	61.33%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.9260	92.60%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7920	79.20%
Acute Oral Toxicity (c)	III	0.7009	70.09%
Estrogen receptor binding	+	0.6593	65.93%
Androgen receptor binding	+	0.6778	67.78%
Thyroid receptor binding	-	0.5748	57.48%
Glucocorticoid receptor binding	+	0.5651	56.51%
Aromatase binding	-	0.7444	74.44%
PPAR gamma	-	0.5947	59.47%
Honey bee toxicity	-	0.8803	88.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8857	88.57%

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	98.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.08%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.23%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.26%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.19%	89.00%
CHEMBL4208	P20618	Proteasome component C5	87.17%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.05%	93.10%
CHEMBL2996	Q05655	Protein kinase C delta	85.89%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	82.19%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.08%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.75%	95.93%
CHEMBL3194	P02766	Transthyretin	81.37%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.94%	95.89%

Plants that contains it

• Upuna borneensis

Cross-Links

• PubChem: 73803967
• LOTUS: LTS0015248
• wikiData: Q105111081