methyl (2R,3'R,6'S)-3'-benzoyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
| Internal ID | 2bbe203b-2ce3-46a0-ae88-a36fbbaac212 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | methyl (2R,3'R,6'S)-3'-benzoyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate |
| SMILES (Canonical) | CC1CCC(C(C12CC3=C(O2)C=CC(=C3)C(=O)OC)(C)C)OC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | C[C@H]1CC[C@H](C([C@@]12CC3=C(O2)C=CC(=C3)C(=O)OC)(C)C)OC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C25H28O5/c1-16-10-13-21(29-23(27)17-8-6-5-7-9-17)24(2,3)25(16)15-19-14-18(22(26)28-4)11-12-20(19)30-25/h5-9,11-12,14,16,21H,10,13,15H2,1-4H3/t16-,21+,25+/m0/s1 |
| InChI Key | ZCNGYPFWHGRPSJ-XUMWYHAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O5 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of methyl (2R,3'R,6'S)-3'-benzoyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/486898a0-86da-11ee-bd73-cb892c968984.jpg "2D Structure of methyl (2R,3'R,6'S)-3'-benzoyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate")
| 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 | 96.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.59% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.71% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.51% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.31% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.87% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.68% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 85.30% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.24% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.05% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.78% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.45% | 98.75% |
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.
| Heliotropium filifolium |
| PubChem | 162927699 |
| LOTUS | LTS0137390 |
| wikiData | Q105371285 |