Phyllaemblic acid methy ester
| Internal ID | 2d358aab-34b4-4a3f-9d6f-325649ecf559 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | methyl (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)OC)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)OC)O)O |
| InChI | InChI=1S/C22H26O9/c1-12-11-29-21(10-15(12)30-19(25)13-6-4-3-5-7-13)20(26)22(27)16(23)8-14(18(24)28-2)9-17(22)31-21/h3-7,12,14-17,23,27H,8-11H2,1-2H3/t12-,14+,15+,16-,17-,21+,22-/m1/s1 |
| InChI Key | WOAOYJSNCNMIET-LMEHYVAVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H26O9 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.00 |
| CHEMBL561362 |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.65% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.57% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.93% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.65% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.84% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.73% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.40% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.37% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.04% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.12% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.98% | 83.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.59% | 94.97% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.66% | 92.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.00% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 83.11% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.11% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.80% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.57% | 94.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.09% | 100.00% |
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 | 45268813 |
| LOTUS | LTS0053548 |
| wikiData | Q105309408 |