[(2S,3S,4S,5R,6S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10R,22S,23R,24R,26R)-4,5,23-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]oxan-4-yl] (2S)-2-methylbutanoate

Details

• Internal ID: c5f91613-4203-4d7f-8aa2-531a81b6edbc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4S,5R,6S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10R,22S,23R,24R,26R)-4,5,23-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]oxan-4-yl] (2S)-2-methylbutanoate
• InChI: InChI=1S/C49H84O20/c1-10-12-18-21-30-22-19-16-14-13-15-17-20-23-31(50)64-40-33(52)27(7)60-49(68-42-34(53)32(51)26(6)59-48(42)63-30)43(40)69-47-37(56)41(66-45(58)25(5)11-2)39(29(9)62-47)67-46-36(55)35(54)38(28(8)61-46)65-44(57)24(3)4/h24-30,32-43,46-49,51-56H,10-23H2,1-9H3/t25-,26+,27+,28+,29-,30+,32+,33+,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,46-,47-,48-,49-/m0/s1
• InChI Key: WIJZFFUKBVXMAU-GSNUYVGPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₄O₂₀
• Molecular Weight: 993.20 g/mol
• Exact Mass: 992.55559506 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7701	77.01%
Caco-2	-	0.8665	86.65%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7618	76.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8412	84.12%
OATP1B3 inhibitior	+	0.8186	81.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9007	90.07%
P-glycoprotein inhibitior	+	0.7408	74.08%
P-glycoprotein substrate	+	0.6532	65.32%
CYP3A4 substrate	+	0.6956	69.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.8267	82.67%
CYP2C9 inhibition	-	0.8941	89.41%
CYP2C19 inhibition	-	0.8364	83.64%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.8953	89.53%
CYP2C8 inhibition	+	0.5959	59.59%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7363	73.63%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9018	90.18%
Skin irritation	-	0.7611	76.11%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6473	64.73%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5915	59.15%
skin sensitisation	-	0.8938	89.38%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.9065	90.65%
Acute Oral Toxicity (c)	III	0.6925	69.25%
Estrogen receptor binding	+	0.8105	81.05%
Androgen receptor binding	+	0.5975	59.75%
Thyroid receptor binding	-	0.5295	52.95%
Glucocorticoid receptor binding	+	0.6911	69.11%
Aromatase binding	+	0.5750	57.50%
PPAR gamma	+	0.7288	72.88%
Honey bee toxicity	-	0.7716	77.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6328	63.28%
Fish aquatic toxicity	+	0.9720	97.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.10%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.02%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	94.49%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.00%	92.62%
CHEMBL1914	P06276	Butyrylcholinesterase	93.31%	95.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.59%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.96%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.49%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.08%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.59%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.83%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.76%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	88.24%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	87.61%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.55%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.14%	83.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	87.08%	98.57%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.95%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.78%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.90%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.03%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.78%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	83.19%	94.73%
CHEMBL4072	P07858	Cathepsin B	82.91%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.62%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.45%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.58%	95.56%
CHEMBL2514	O95665	Neurotensin receptor 2	81.24%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.82%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	80.78%	97.79%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.05%	92.88%

Plants that contains it

• Ipomoea capillacea

Cross-Links

• PubChem: 21769855
• LOTUS: LTS0266621
• wikiData: Q105306293