[3,4,5-Trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl hydrogen sulfate

Details

• Internal ID: 9b76015c-5632-4b96-94cb-ee14faa86f4c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl hydrogen sulfate
• InChI: InChI=1S/C15H22O12S/c1-22-8-4-7(5-9(23-2)14(8)24-3)26-15-13(18)12(17)11(16)10(27-15)6-25-28(19,20)21/h4-5,10-13,15-18H,6H2,1-3H3,(H,19,20,21)
• InChI Key: SHOVKAKUEXWHOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₁₂S
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.08319731 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.28
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6197	61.97%
Caco-2	-	0.7737	77.37%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5487	54.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9440	94.40%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7662	76.62%
P-glycoprotein inhibitior	-	0.7373	73.73%
P-glycoprotein substrate	-	0.8985	89.85%
CYP3A4 substrate	+	0.5177	51.77%
CYP2C9 substrate	-	0.8098	80.98%
CYP2D6 substrate	-	0.8181	81.81%
CYP3A4 inhibition	-	0.9014	90.14%
CYP2C9 inhibition	-	0.7985	79.85%
CYP2C19 inhibition	-	0.8010	80.10%
CYP2D6 inhibition	-	0.8912	89.12%
CYP1A2 inhibition	-	0.6673	66.73%
CYP2C8 inhibition	-	0.7226	72.26%
CYP inhibitory promiscuity	-	0.8546	85.46%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6308	63.08%
Eye corrosion	-	0.9631	96.31%
Eye irritation	-	0.9024	90.24%
Skin irritation	-	0.7976	79.76%
Skin corrosion	-	0.8765	87.65%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4248	42.48%
Micronuclear	+	0.7618	76.18%
Hepatotoxicity	-	0.7208	72.08%
skin sensitisation	-	0.8387	83.87%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.8477	84.77%
Acute Oral Toxicity (c)	III	0.6130	61.30%
Estrogen receptor binding	+	0.7067	70.67%
Androgen receptor binding	-	0.7377	73.77%
Thyroid receptor binding	+	0.5345	53.45%
Glucocorticoid receptor binding	-	0.4911	49.11%
Aromatase binding	-	0.5663	56.63%
PPAR gamma	-	0.6104	61.04%
Honey bee toxicity	-	0.8158	81.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9174	91.74%

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	97.09%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.27%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	91.18%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.95%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.88%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.14%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.01%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.61%	85.14%

Plants that contains it

• Bursera simaruba

Cross-Links

• PubChem: 163091823
• LOTUS: LTS0086776
• wikiData: Q105253104