[6-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate

Details

• Internal ID: c3065462-7c14-4378-8d37-26dd38242b6a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate
• InChI: InChI=1S/C40H56O24S/c1-13-11-56-39(8-18(13)58-34(52)15-3-5-16(43)6-4-15)38(53)40(54)22(44)7-17-21(12-65(55)32(17)33(40)64-39)61-37-31(27(49)24(46)19(9-41)60-37)63-36-29(51)30(25(47)20(10-42)59-36)62-35-28(50)26(48)23(45)14(2)57-35/h3-6,13-14,17-33,35-37,41-51,54H,7-12H2,1-2H3
• InChI Key: MSXJNVQBSSTHHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₂₄S
• Molecular Weight: 952.90 g/mol
• Exact Mass: 952.28822382 g/mol
• Topological Polar Surface Area (TPSA): 396.00 Ų
• XlogP: -5.30
• Atomic LogP (AlogP): -6.26
• H-Bond Acceptor: 24
• H-Bond Donor: 12
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8340	83.40%
Caco-2	-	0.8762	87.62%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Lysosomes	0.4198	41.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8202	82.02%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8523	85.23%
P-glycoprotein inhibitior	+	0.7273	72.73%
P-glycoprotein substrate	+	0.7463	74.63%
CYP3A4 substrate	+	0.7407	74.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.5421	54.21%
CYP2C9 inhibition	-	0.8126	81.26%
CYP2C19 inhibition	-	0.7114	71.14%
CYP2D6 inhibition	-	0.8864	88.64%
CYP1A2 inhibition	-	0.7403	74.03%
CYP2C8 inhibition	+	0.7647	76.47%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6270	62.70%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.9060	90.60%
Skin irritation	-	0.7646	76.46%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7536	75.36%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8452	84.52%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6110	61.10%
Acute Oral Toxicity (c)	III	0.5586	55.86%
Estrogen receptor binding	+	0.8108	81.08%
Androgen receptor binding	+	0.7238	72.38%
Thyroid receptor binding	+	0.5512	55.12%
Glucocorticoid receptor binding	+	0.7052	70.52%
Aromatase binding	+	0.5255	52.55%
PPAR gamma	+	0.7763	77.63%
Honey bee toxicity	-	0.6120	61.20%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9898	98.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.67%	91.49%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	97.10%	94.97%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.46%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.09%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.23%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.15%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.87%	94.23%
CHEMBL340	P08684	Cytochrome P450 3A4	89.06%	91.19%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	88.44%	97.53%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.17%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.97%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	87.77%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.52%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.15%	99.17%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	85.63%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.87%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.69%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.59%	91.24%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.74%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	82.44%	92.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.94%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.62%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.58%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.41%	96.90%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.24%	91.07%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.14%	93.10%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.43%	93.04%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.21%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.17%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85084808
• LOTUS: LTS0142593
• wikiData: Q105171510