[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
| Internal ID | ed20a065-4d9d-4177-a539-2a4195e15a6b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate |
| SMILES (Canonical) | CC1=CCCC2C1(C(C(C(C2(C)C=CC3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C |
| SMILES (Isomeric) | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C |
| InChI | InChI=1S/C34H36O7/c1-22-12-11-17-26-32(2,19-18-23-20-27(35)39-21-23)34(4,38)29(41-31(37)25-15-9-6-10-16-25)28(33(22,26)3)40-30(36)24-13-7-5-8-14-24/h5-10,12-16,18-20,26,28-29,38H,11,17,21H2,1-4H3/b19-18+/t26-,28+,29+,32-,33+,34+/m1/s1 |
| InChI Key | KFCDYFIEEUOHGO-BIBCMZCLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H36O7 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ad3fc5c0-85d9-11ee-8609-d7c80afc31fe.jpg "2D Structure of [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.13% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.99% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.43% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.50% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.06% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.30% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.38% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.11% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.23% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.78% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.01% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.51% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.00% | 91.07% |
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 | 122177454 |
| LOTUS | LTS0250343 |
| wikiData | Q105140304 |