[4,5-Dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(2-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 2-methylbutanoate

Details

• Internal ID: 51cbfc2b-42bf-469c-aa7e-97a62b620755
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5-dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(2-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O
• SMILES (Isomeric): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O
• InChI: InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3
• InChI Key: FKTZIXGUMCNOPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₆O₂₁
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.56615975 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 5.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.07%	98.95%
CHEMBL4072	P07858	Cathepsin B	96.68%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.48%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.29%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.74%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.41%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	92.01%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.92%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	90.28%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.21%	92.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.54%	96.38%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.94%	90.24%
CHEMBL340	P08684	Cytochrome P450 3A4	88.57%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.06%	94.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.85%	96.61%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.64%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.04%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.23%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.18%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.17%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.06%	96.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.84%	97.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.67%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.97%	95.64%
CHEMBL2514	O95665	Neurotensin receptor 2	83.25%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.25%	97.47%
CHEMBL3401	O75469	Pregnane X receptor	82.11%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	81.72%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.34%	96.90%
CHEMBL299	P17252	Protein kinase C alpha	81.27%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.24%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%

Plants that contains it

• Ipomoea stans

Cross-Links

• PubChem: 72828265
• LOTUS: LTS0085241
• wikiData: Q104996794