2-(2-Hydroxypropoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

Details

• Internal ID: b6f2dc1f-23d8-4a14-83d8-0e55c6eca336
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(2-hydroxypropoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• InChI: InChI=1S/C14H26O11/c1-5(15)2-22-14-12(21)10(19)9(18)7(25-14)4-24-13-11(20)8(17)6(16)3-23-13/h5-21H,2-4H2,1H3
• InChI Key: OTGBCLKZVBYFPC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₁₁
• Molecular Weight: 370.35 g/mol
• Exact Mass: 370.14751164 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -4.35
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9232	92.32%
Caco-2	-	0.8609	86.09%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7342	73.42%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9348	93.48%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9570	95.70%
P-glycoprotein inhibitior	-	0.9158	91.58%
P-glycoprotein substrate	-	0.8676	86.76%
CYP3A4 substrate	+	0.5195	51.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.9678	96.78%
CYP2C9 inhibition	-	0.9517	95.17%
CYP2C19 inhibition	-	0.9388	93.88%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.9405	94.05%
CYP2C8 inhibition	-	0.9491	94.91%
CYP inhibitory promiscuity	-	0.9594	95.94%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6624	66.24%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9504	95.04%
Skin irritation	-	0.8734	87.34%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	+	0.5556	55.56%
Human Ether-a-go-go-Related Gene inhibition	-	0.4125	41.25%
Micronuclear	-	0.7726	77.26%
Hepatotoxicity	-	0.7670	76.70%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.8951	89.51%
Acute Oral Toxicity (c)	III	0.5340	53.40%
Estrogen receptor binding	-	0.6287	62.87%
Androgen receptor binding	-	0.8126	81.26%
Thyroid receptor binding	+	0.7248	72.48%
Glucocorticoid receptor binding	-	0.6704	67.04%
Aromatase binding	+	0.6920	69.20%
PPAR gamma	-	0.5675	56.75%
Honey bee toxicity	-	0.8548	85.48%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.5755	57.55%

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	97.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.48%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.91%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	92.33%	95.93%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.90%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.16%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	83.86%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.82%	96.61%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	82.18%	87.38%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.07%	89.62%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.74%	82.50%

Plants that contains it

• Alangium premnifolium

Cross-Links

• PubChem: 162916279
• LOTUS: LTS0130165
• wikiData: Q105199615