3,4-Dimethoxy-2-(methoxymethyl)-6-(1,3,4,5-tetramethoxypentan-2-yloxy)-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxyoxane

Details

• Internal ID: 345e0946-eae9-4179-9117-7d303fd13563
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 3,4-dimethoxy-2-(methoxymethyl)-6-(1,3,4,5-tetramethoxypentan-2-yloxy)-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxyoxane
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(COC)C(C(COC)OC)OC)COC)OC)OC)OC)OC)OC
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(COC)C(C(COC)OC)OC)COC)OC)OC)OC)OC)OC
• InChI: InChI=1S/C27H52O14/c1-15-19(32-6)22(35-9)24(37-11)26(38-15)41-25-23(36-10)21(34-8)18(14-30-4)40-27(25)39-17(13-29-3)20(33-7)16(31-5)12-28-2/h15-27H,12-14H2,1-11H3
• InChI Key: LQLWTXHROXBIJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₅₂O₁₄
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.33570633 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 14
• H-Bond Donor: 0
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8335	83.35%
Caco-2	-	0.6233	62.33%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5868	58.68%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9147	91.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6294	62.94%
P-glycoprotein inhibitior	-	0.4521	45.21%
P-glycoprotein substrate	-	0.6143	61.43%
CYP3A4 substrate	+	0.6191	61.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8484	84.84%
CYP3A4 inhibition	-	0.9527	95.27%
CYP2C9 inhibition	-	0.9436	94.36%
CYP2C19 inhibition	-	0.8686	86.86%
CYP2D6 inhibition	-	0.9201	92.01%
CYP1A2 inhibition	-	0.8882	88.82%
CYP2C8 inhibition	-	0.7250	72.50%
CYP inhibitory promiscuity	-	0.8606	86.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6094	60.94%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.8191	81.91%
Skin irritation	-	0.8737	87.37%
Skin corrosion	-	0.9815	98.15%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6637	66.37%
Micronuclear	-	0.7226	72.26%
Hepatotoxicity	-	0.5714	57.14%
skin sensitisation	-	0.8388	83.88%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6466	64.66%
Acute Oral Toxicity (c)	III	0.7953	79.53%
Estrogen receptor binding	+	0.5588	55.88%
Androgen receptor binding	-	0.6148	61.48%
Thyroid receptor binding	+	0.6265	62.65%
Glucocorticoid receptor binding	+	0.5379	53.79%
Aromatase binding	+	0.6552	65.52%
PPAR gamma	+	0.5316	53.16%
Honey bee toxicity	-	0.5493	54.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4934	49.34%

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	95.32%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.18%	95.58%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.17%	97.31%
CHEMBL2581	P07339	Cathepsin D	88.43%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	85.95%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	83.43%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.82%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.21%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.26%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.05%	99.17%

Plants that contains it

• Phaseolus coccineus

Cross-Links

• PubChem: 162900726
• LOTUS: LTS0021875
• wikiData: Q105155611