[6-[3-[3,5-dihydroxy-4-[4-hydroxy-4-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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: 1c50fe7a-9fb8-42a2-8bb4-9e1e8f1c907f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [6-[3-[3,5-dihydroxy-4-[4-hydroxy-4-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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
• SMILES (Canonical): CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(=O)C4(C(CC5C(CS(=O)C5C4O2)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(CO8)(CO)O)C)O)O)O
• SMILES (Isomeric): CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(=O)C4(C(CC5C(CS(=O)C5C4O2)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(CO8)(CO)O)C)O)O)O
• InChI: InChI=1S/C40H56O22S/c1-15-11-55-39(9-21(15)57-33(49)18-4-6-19(43)7-5-18)37(50)40(52)24(44)8-20-23(12-63(53)31(20)32(40)62-39)59-36-30(27(47)25(45)17(3)56-36)61-35-28(48)29(26(46)22(10-41)58-35)60-34-16(2)38(51,13-42)14-54-34/h4-7,15-17,20-32,34-36,41-48,51-52H,8-14H2,1-3H3
• InChI Key: OXOJHEMNHJGIET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₂₂S
• Molecular Weight: 920.90 g/mol
• Exact Mass: 920.29839458 g/mol
• Topological Polar Surface Area (TPSA): 356.00 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -4.34
• H-Bond Acceptor: 22
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8259	82.59%
Caco-2	-	0.8757	87.57%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Lysosomes	0.4095	40.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8101	81.01%
OATP1B3 inhibitior	+	0.9293	92.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8373	83.73%
P-glycoprotein inhibitior	+	0.7353	73.53%
P-glycoprotein substrate	+	0.7902	79.02%
CYP3A4 substrate	+	0.7516	75.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	+	0.6650	66.50%
CYP2C9 inhibition	-	0.8088	80.88%
CYP2C19 inhibition	-	0.7137	71.37%
CYP2D6 inhibition	-	0.8927	89.27%
CYP1A2 inhibition	-	0.7332	73.32%
CYP2C8 inhibition	+	0.7978	79.78%
CYP inhibitory promiscuity	-	0.9163	91.63%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6191	61.91%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.9059	90.59%
Skin irritation	-	0.7558	75.58%
Skin corrosion	-	0.9234	92.34%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6556	65.56%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8543	85.43%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4535	45.35%
Acute Oral Toxicity (c)	III	0.5399	53.99%
Estrogen receptor binding	+	0.8086	80.86%
Androgen receptor binding	+	0.7322	73.22%
Thyroid receptor binding	+	0.5283	52.83%
Glucocorticoid receptor binding	+	0.7075	70.75%
Aromatase binding	+	0.5196	51.96%
PPAR gamma	+	0.7562	75.62%
Honey bee toxicity	-	0.6024	60.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9904	99.04%

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	99.81%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.97%	91.11%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	97.95%	94.97%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.86%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.27%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	96.20%	95.93%
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.03%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.76%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	92.80%	91.19%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	92.29%	94.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.40%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.29%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.61%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.33%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.72%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.50%	95.89%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	88.44%	97.53%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	88.40%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.55%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.50%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.41%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.80%	99.23%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.30%	85.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.90%	92.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.14%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.12%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.02%	96.90%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	81.59%	96.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.03%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.88%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162930671
• LOTUS: LTS0095388
• wikiData: Q105202821