2-(2-Methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

Details

• Internal ID: f96ac9dc-e495-46f1-9101-6336057bc195
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
• InChI: InChI=1S/C14H24O10/c1-6(2)3-14(13(21)22,4-8(16)17)24-12-11(20)10(19)9(18)7(5-15)23-12/h6-7,9-12,15,18-20H,3-5H2,1-2H3,(H,16,17)(H,21,22)
• InChI Key: RLSITCAUHUNHRO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₁₀
• Molecular Weight: 352.33 g/mol
• Exact Mass: 352.13694696 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.85
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7892	78.92%
Caco-2	-	0.8470	84.70%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8041	80.41%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9539	95.39%
P-glycoprotein inhibitior	-	0.8905	89.05%
P-glycoprotein substrate	-	0.9482	94.82%
CYP3A4 substrate	-	0.5349	53.49%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8923	89.23%
CYP3A4 inhibition	-	0.8365	83.65%
CYP2C9 inhibition	-	0.8923	89.23%
CYP2C19 inhibition	-	0.9387	93.87%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.9251	92.51%
CYP2C8 inhibition	-	0.9462	94.62%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6950	69.50%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9640	96.40%
Skin irritation	-	0.8465	84.65%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5657	56.57%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	-	0.6319	63.19%
skin sensitisation	-	0.8598	85.98%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7437	74.37%
Acute Oral Toxicity (c)	III	0.6766	67.66%
Estrogen receptor binding	-	0.5554	55.54%
Androgen receptor binding	-	0.5631	56.31%
Thyroid receptor binding	-	0.5408	54.08%
Glucocorticoid receptor binding	-	0.5140	51.40%
Aromatase binding	-	0.6300	63.00%
PPAR gamma	-	0.6360	63.60%
Honey bee toxicity	-	0.8817	88.17%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.5961	59.61%

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	95.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	92.57%	83.82%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.33%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.88%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.84%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.61%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.41%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.23%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.02%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.80%	98.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.45%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	81.93%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.72%	96.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.13%	82.50%

Plants that contains it

• Dactylorhiza hatagirea

Cross-Links

• PubChem: 85170279
• LOTUS: LTS0245482
• wikiData: Q105240490