(2S,3aR,4S,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-carboxylic acid
| Internal ID | fd842f39-ea72-4c58-a305-717b890a05bd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | (2S,3aR,4S,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-carboxylic acid |
| SMILES (Canonical) | CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=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)O)O |
| InChI | InChI=1S/C21H24O9/c1-11-10-28-20(9-14(11)29-18(25)12-5-3-2-4-6-12)19(26)21(27)15(22)7-13(17(23)24)8-16(21)30-20/h2-6,11,13-16,22,27H,7-10H2,1H3,(H,23,24)/t11-,13+,14+,15+,16-,20+,21-/m1/s1 |
| InChI Key | XUYMFMZUGFKHAN-KOPZUPMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (2S,3aR,4S,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-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3353c8e0-8611-11ee-915b-f5faa2770c0e.jpg "2D Structure of (2S,3aR,4S,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-carboxylic acid")
| 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 | 99.26% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.06% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.50% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.15% | 94.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.09% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.86% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.03% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.73% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.67% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.78% | 83.82% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.51% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.07% | 99.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.51% | 94.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.80% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.64% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.98% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.06% | 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 | 10002202 |
| LOTUS | LTS0189655 |
| wikiData | Q105342730 |