[(4aR,5R,6R,6aS,7R,11aR,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
| Internal ID | aac53791-d927-4905-ba5f-34378ba128cf |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(4aR,5R,6R,6aS,7R,11aR,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O6/c1-15-17-13-20(28)32-19(17)14-18-21(15)22(29)23(33-24(30)16-9-6-5-7-10-16)27(31)25(2,3)11-8-12-26(18,27)4/h5-7,9-10,13-15,18,21-23,29,31H,8,11-12H2,1-4H3/t15-,18-,21-,22+,23+,26+,27+/m0/s1 |
| InChI Key | ZOMRETXXEMAKTL-OTMWDVAISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H32O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(4aR,5R,6R,6aS,7R,11aR,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/23780010-8544-11ee-a20c-e529f4bc0c9c.jpg "2D Structure of [(4aR,5R,6R,6aS,7R,11aR,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate")
| 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 | 98.91% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.07% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.72% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.00% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.66% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.02% | 90.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.59% | 83.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.65% | 98.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.96% | 81.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.96% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.76% | 92.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.51% | 95.89% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.26% | 87.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.28% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.08% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.92% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.40% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.21% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.52% | 94.00% |
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.
| Caesalpinia pulcherrima |
| PubChem | 162970177 |
| LOTUS | LTS0223662 |
| wikiData | Q105380583 |