[4,5-Dihydroxy-6-[4-hydroxy-2-methyl-5-(2-methylbutanoyloxy)-6-[(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-3-yl]oxy-2-methyloxan-3-yl] 2-methylbutanoate

Details

• Internal ID: 644656c4-94a3-4788-9138-445bdac2dd87
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5-dihydroxy-6-[4-hydroxy-2-methyl-5-(2-methylbutanoyloxy)-6-[(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-3-yl]oxy-2-methyloxan-3-yl] 2-methylbutanoate
• InChI: InChI=1S/C50H86O20/c1-10-13-19-22-31-23-20-17-15-14-16-18-21-24-32(51)65-41-34(53)28(7)61-50(69-42-35(54)33(52)27(6)60-48(42)64-31)44(41)70-49-43(67-46(59)26(5)12-3)38(57)40(30(9)63-49)68-47-37(56)36(55)39(29(8)62-47)66-45(58)25(4)11-2/h25-31,33-44,47-50,52-57H,10-24H2,1-9H3
• InChI Key: YVEUVFQZSKMZMT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₆O₂₀
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.57124513 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7010	70.10%
Caco-2	-	0.8683	86.83%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7103	71.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8455	84.55%
OATP1B3 inhibitior	+	0.8047	80.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9075	90.75%
P-glycoprotein inhibitior	+	0.7344	73.44%
P-glycoprotein substrate	+	0.6320	63.20%
CYP3A4 substrate	+	0.6925	69.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.8474	84.74%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.8514	85.14%
CYP2D6 inhibition	-	0.9478	94.78%
CYP1A2 inhibition	-	0.8745	87.45%
CYP2C8 inhibition	+	0.5749	57.49%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7303	73.03%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9015	90.15%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3656	36.56%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5790	57.90%
skin sensitisation	-	0.9157	91.57%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8836	88.36%
Acute Oral Toxicity (c)	III	0.6676	66.76%
Estrogen receptor binding	+	0.8275	82.75%
Androgen receptor binding	+	0.6174	61.74%
Thyroid receptor binding	-	0.5172	51.72%
Glucocorticoid receptor binding	+	0.6983	69.83%
Aromatase binding	+	0.6158	61.58%
PPAR gamma	+	0.7336	73.36%
Honey bee toxicity	-	0.7906	79.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6528	65.28%
Fish aquatic toxicity	+	0.9617	96.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.27%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.11%	97.25%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	93.44%	90.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.99%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.85%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.68%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.34%	96.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.09%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	90.21%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.74%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	88.37%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.89%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.84%	90.71%
CHEMBL1968	P07099	Epoxide hydrolase 1	87.70%	98.57%
CHEMBL4072	P07858	Cathepsin B	87.56%	93.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.57%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.71%	95.64%
CHEMBL2996	Q05655	Protein kinase C delta	85.22%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.71%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.69%	83.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.23%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.71%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.11%	98.75%
CHEMBL299	P17252	Protein kinase C alpha	82.02%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.79%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.60%	94.73%
CHEMBL2514	O95665	Neurotensin receptor 2	81.06%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.98%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.66%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.56%	96.90%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.43%	96.77%

Plants that contains it

• Ipomoea capillacea

Cross-Links

• PubChem: 73834202
• LOTUS: LTS0202844
• wikiData: Q105365273