[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
Internal ID | b1abb982-052d-4d46-b2db-77db455dd0c8 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
SMILES (Canonical) | CCC(=O)N1CCCNC(=O)CC(NCCC(C1)OC(=O)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC=CC=C5)O)O)O |
SMILES (Isomeric) | CCC(=O)N1CCCNC(=O)C[C@H](NCC[C@@H](C1)OC(=O)C)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC=CC=C5)O)O)O |
InChI | InChI=1S/C40H55N3O15/c1-4-31(46)43-18-8-16-42-30(45)19-28(41-17-15-27(20-43)55-23(3)44)24-11-13-26(14-12-24)56-40-37(35(50)32(47)22(2)54-40)58-39-36(51)34(49)33(48)29(57-39)21-53-38(52)25-9-6-5-7-10-25/h5-7,9-14,22,27-29,32-37,39-41,47-51H,4,8,15-21H2,1-3H3,(H,42,45)/t22-,27-,28-,29+,32-,33-,34-,35+,36+,37+,39-,40-/m0/s1 |
InChI Key | DRLCTHNUDWWNCQ-FWADDONUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H55N3O15 |
Molecular Weight | 817.90 g/mol |
Exact Mass | 817.36331806 g/mol |
Topological Polar Surface Area (TPSA) | 252.00 Ų |
XlogP | -0.60 |
There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate 2D Structure of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/93c71a00-85cb-11ee-bcd9-43ec4d25080a.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 99.30% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.10% | 97.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.98% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.05% | 86.33% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.76% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.90% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.44% | 99.23% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.74% | 90.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.90% | 83.00% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.65% | 95.58% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.49% | 83.57% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.14% | 93.04% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.73% | 85.14% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.67% | 95.93% |
CHEMBL5028 | O14672 | ADAM10 | 86.50% | 97.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.99% | 90.17% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.46% | 92.97% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.97% | 93.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.31% | 92.50% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.06% | 87.67% |
CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.92% | 96.39% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.10% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Meehania urticifolia |
PubChem | 163103888 |
LOTUS | LTS0203083 |
wikiData | Q104987457 |