Methylursubin

Details

• Internal ID: 71282e8f-4e97-4dc3-9856-e1c0d18de45e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-(4-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• InChI: InChI=1S/C18H26O11/c1-25-8-2-4-9(5-3-8)28-18-16(24)14(22)13(21)11(29-18)7-27-17-15(23)12(20)10(19)6-26-17/h2-5,10-24H,6-7H2,1H3/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1
• InChI Key: WCOZATSMZBYUIV-NWQIESHVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₁₁
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.14751164 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -2.66
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8488	84.88%
Caco-2	-	0.8357	83.57%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6860	68.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9445	94.45%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7479	74.79%
P-glycoprotein inhibitior	-	0.8081	80.81%
P-glycoprotein substrate	-	0.8694	86.94%
CYP3A4 substrate	+	0.5380	53.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7789	77.89%
CYP3A4 inhibition	-	0.9614	96.14%
CYP2C9 inhibition	-	0.9476	94.76%
CYP2C19 inhibition	-	0.9295	92.95%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.9378	93.78%
CYP2C8 inhibition	-	0.8452	84.52%
CYP inhibitory promiscuity	-	0.9083	90.83%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6072	60.72%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9509	95.09%
Skin irritation	-	0.8332	83.32%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7356	73.56%
Micronuclear	-	0.6326	63.26%
Hepatotoxicity	-	0.7958	79.58%
skin sensitisation	-	0.8955	89.55%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.9247	92.47%
Acute Oral Toxicity (c)	III	0.7730	77.30%
Estrogen receptor binding	+	0.6172	61.72%
Androgen receptor binding	-	0.6438	64.38%
Thyroid receptor binding	+	0.5495	54.95%
Glucocorticoid receptor binding	-	0.6993	69.93%
Aromatase binding	+	0.6184	61.84%
PPAR gamma	+	0.6589	65.89%
Honey bee toxicity	-	0.9354	93.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.5941	59.41%

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.09%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.08%	97.09%
CHEMBL4208	P20618	Proteasome component C5	91.49%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.85%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.55%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.47%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.22%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.18%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.62%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.53%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%

Plants that contains it

• Rauvolfia serpentina

Cross-Links

• PubChem: 101682266
• LOTUS: LTS0267640
• wikiData: Q105301987