Thyrianthinic acid II

Details

• Internal ID: 3e0d7703-527c-4f01-b60b-a666c2503ce3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(2-methylbutanoyloxy)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
• SMILES (Canonical): CCCCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(=CC)C)O)O)O)OC(=O)C(C)CC
• SMILES (Isomeric): CCCCC[C@H](CCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)OC(=O)/C(=C/C)/C)O)O)O)OC(=O)C(C)CC
• InChI: InChI=1S/C50H86O22/c1-9-12-18-21-30(22-19-16-14-13-15-17-20-23-32(52)53)66-48-42(35(56)33(54)27(6)63-48)72-50-43(36(57)34(55)31(24-51)67-50)71-49-44(69-46(62)26(5)11-3)39(60)41(29(8)65-49)70-47-38(59)37(58)40(28(7)64-47)68-45(61)25(4)10-2/h10,26-31,33-44,47-51,54-60H,9,11-24H2,1-8H3,(H,52,53)/b25-10+/t26?,27-,28-,29+,30-,31-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43-,44-,47+,48+,49+,50+/m1/s1
• InChI Key: JOEODRFAFPATFF-ZPDOANOZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₆O₂₂
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1038.56107437 g/mol
• Topological Polar Surface Area (TPSA): 326.00 Ų
• XlogP: 4.10

Synonyms

• CHEMBL505149

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
CHEMBL3060	Q9Y345	Glycine transporter 2	98.14%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.46%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	94.02%	92.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.01%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.61%	85.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.27%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.15%	96.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	90.37%	97.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.21%	92.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.93%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	89.41%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.52%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.76%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.45%	98.75%
CHEMBL299	P17252	Protein kinase C alpha	86.55%	98.03%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	86.30%	97.34%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.00%	92.32%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.37%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.33%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.92%	91.19%
CHEMBL3776	Q14790	Caspase-8	83.75%	97.06%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.68%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.49%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.40%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.93%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	82.72%	97.79%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.24%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.90%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.25%	92.86%

Plants that contains it

• Ipomoea orizabensis

Cross-Links

• PubChem: 25135430
• LOTUS: LTS0018402
• wikiData: Q105132297