Xylaroside A

Details

• Internal ID: 86e2c5b4-1c31-4d8c-8dc7-ff94d476bb01
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-propylphenyl)methoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C16H24O7/c1-2-4-9-5-3-6-11(18)10(9)8-22-16-15(21)14(20)13(19)12(7-17)23-16/h3,5-6,12-21H,2,4,7-8H2,1H3/t12-,13-,14+,15-,16+/m1/s1
• InChI Key: FQUDFUUITPILQJ-LJIZCISZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₇
• Molecular Weight: 328.36 g/mol
• Exact Mass: 328.15220310 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.34
• H-Bond Acceptor: 7
• 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	-	0.6126	61.26%
Caco-2	-	0.8330	83.30%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8264	82.64%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8512	85.12%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9028	90.28%
P-glycoprotein inhibitior	-	0.9140	91.40%
P-glycoprotein substrate	-	0.8522	85.22%
CYP3A4 substrate	+	0.5292	52.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8034	80.34%
CYP3A4 inhibition	-	0.7646	76.46%
CYP2C9 inhibition	-	0.7323	73.23%
CYP2C19 inhibition	-	0.6452	64.52%
CYP2D6 inhibition	-	0.8849	88.49%
CYP1A2 inhibition	-	0.6431	64.31%
CYP2C8 inhibition	+	0.5151	51.51%
CYP inhibitory promiscuity	-	0.7083	70.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6768	67.68%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9470	94.70%
Skin irritation	-	0.8089	80.89%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4601	46.01%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8199	81.99%
skin sensitisation	-	0.8307	83.07%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6242	62.42%
Acute Oral Toxicity (c)	III	0.7059	70.59%
Estrogen receptor binding	-	0.6090	60.90%
Androgen receptor binding	-	0.5226	52.26%
Thyroid receptor binding	+	0.5275	52.75%
Glucocorticoid receptor binding	-	0.6602	66.02%
Aromatase binding	-	0.7016	70.16%
PPAR gamma	+	0.5869	58.69%
Honey bee toxicity	-	0.8770	87.70%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9067	90.67%

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	98.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.10%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.25%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.42%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.07%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.45%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.71%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.47%	94.00%

Plants that contains it

• Garcinia dulcis

Cross-Links

• PubChem: 24970521
• LOTUS: LTS0201488
• wikiData: Q77510601