phyllaemblicin B
| Internal ID | e3a2e8b2-2226-4be1-9420-85183e2fede7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate |
| SMILES (Canonical) | CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)C(=O)[C@]4([C@@H](C[C@@H](C[C@H]4O2)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
| InChI | InChI=1S/C33H44O19/c1-13-12-46-32(9-16(13)47-27(42)14-5-3-2-4-6-14)31(44)33(45)19(36)7-15(8-20(33)52-32)28(43)51-30-26(24(40)22(38)18(11-35)49-30)50-29-25(41)23(39)21(37)17(10-34)48-29/h2-6,13,15-26,29-30,34-41,45H,7-12H2,1H3/t13-,15+,16+,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,29+,30+,32+,33-/m1/s1 |
| InChI Key | RLZZBHBWPWGOSA-MYVHNFIBSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H44O19 |
| Molecular Weight | 744.70 g/mol |
| Exact Mass | 744.24767917 g/mol |
| Topological Polar Surface Area (TPSA) | 298.00 Ų |
| XlogP | -2.70 |
| CHEMBL540692 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 96.27% | 94.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.18% | 91.49% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.00% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.21% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.91% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.13% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.72% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.36% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.42% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.38% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.17% | 97.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.08% | 94.97% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.96% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.90% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.49% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.33% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.68% | 99.23% |
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.
| Phyllanthus emblica |
| PubChem | 45269660 |
| LOTUS | LTS0047486 |
| wikiData | Q104400736 |