(5-Benzoyloxy-1-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl) benzoate
| Internal ID | 700838f2-cebb-4493-bc34-1d9d54da6746 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (5-benzoyloxy-1-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl) benzoate |
| SMILES (Canonical) | CC12C3CCCC(=C)C3(C(C(C1(OC4(CC2O)CC(=O)OC4)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)C |
| SMILES (Isomeric) | CC12C3CCCC(=C)C3(C(C(C1(OC4(CC2O)CC(=O)OC4)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)C |
| InChI | InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)27(40-29(37)22-13-7-5-8-14-22)28(41-30(38)23-15-9-6-10-16-23)33(4)32(24,3)25(35)18-34(42-33)19-26(36)39-20-34/h5-10,13-16,24-25,27-28,35H,1,11-12,17-20H2,2-4H3 |
| InChI Key | XDBXJSPSWNIIHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H38O8 |
| Molecular Weight | 574.70 g/mol |
| Exact Mass | 574.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (5-Benzoyloxy-1-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/345220c0-85d4-11ee-8c65-b91c027a9ba1.jpg "2D Structure of (5-Benzoyloxy-1-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.41% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.09% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.80% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.81% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.91% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.43% | 98.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.94% | 83.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.63% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.49% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 86.65% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.54% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.04% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.68% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.01% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.69% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.67% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.58% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.35% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.31% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.01% | 90.24% |
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.
| Scutellaria barbata |
| PubChem | 73236010 |
| LOTUS | LTS0082181 |
| wikiData | Q105325617 |