[4,5-Dihydroxy-6-[5-hydroxy-2-methyl-4-(2-methylbutanoyloxy)-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylbutanoate

Details

• Internal ID: 9998fa34-918a-431c-aedd-6fe077de4a66
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5-dihydroxy-6-[5-hydroxy-2-methyl-4-(2-methylbutanoyloxy)-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)OC(=O)C(C)CC)O)O
• SMILES (Isomeric): CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)OC(=O)C(C)CC)O)O
• InChI: InChI=1S/C50H86O20/c1-10-13-19-22-31-23-20-17-15-14-16-18-21-24-32(51)65-44-37(56)40(29(8)63-50(44)70-43-34(53)33(52)27(6)60-49(43)64-31)68-48-38(57)42(67-46(59)26(5)12-3)41(30(9)62-48)69-47-36(55)35(54)39(28(7)61-47)66-45(58)25(4)11-2/h25-31,33-44,47-50,52-57H,10-24H2,1-9H3
• InChI Key: JMEBYKNNZDOCLS-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	-	0.8671	86.71%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7103	71.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8353	83.53%
OATP1B3 inhibitior	+	0.8047	80.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9604	96.04%
P-glycoprotein inhibitior	+	0.7400	74.00%
P-glycoprotein substrate	+	0.6093	60.93%
CYP3A4 substrate	+	0.6850	68.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8928	89.28%
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	+	0.5733	57.33%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7303	73.03%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7354	73.54%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5540	55.40%
skin sensitisation	-	0.9157	91.57%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9301	93.01%
Acute Oral Toxicity (c)	III	0.6676	66.76%
Estrogen receptor binding	+	0.8210	82.10%
Androgen receptor binding	+	0.6148	61.48%
Thyroid receptor binding	-	0.5132	51.32%
Glucocorticoid receptor binding	+	0.7148	71.48%
Aromatase binding	+	0.6010	60.10%
PPAR gamma	+	0.7446	74.46%
Honey bee toxicity	-	0.8096	80.96%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6228	62.28%
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	99.14%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.18%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.02%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.46%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.33%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	89.99%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.78%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.42%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.99%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.54%	90.71%
CHEMBL4072	P07858	Cathepsin B	87.24%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	85.96%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.94%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.68%	99.17%
CHEMBL1968	P07099	Epoxide hydrolase 1	85.06%	98.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.53%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.30%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.59%	94.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.50%	83.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.33%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.03%	95.50%
CHEMBL1914	P06276	Butyrylcholinesterase	81.47%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.15%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.51%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	80.06%	94.73%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 74817261
• LOTUS: LTS0163212
• wikiData: Q105131315