[6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
| Internal ID | 0ae0d74b-9ddd-4121-8e29-7da10bc06d56 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | [6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=O)O)CO)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)(C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=O)O)CO)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)(C)C |
| InChI | InChI=1S/C39H44O14/c1-21(42)49-28-17-27-36(4,5)31(51-23(3)44)29(50-22(2)43)32(53-34(46)25-15-11-8-12-16-25)38(27,20-41)30-26(52-33(45)24-13-9-7-10-14-24)18-37(6,19-40)35(47)39(28,30)48/h7-16,19,26-32,41,48H,17-18,20H2,1-6H3 |
| InChI Key | GZGMTWJDIWUSBB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H44O14 |
| Molecular Weight | 736.80 g/mol |
| Exact Mass | 736.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6c47de50-84ce-11ee-ae71-b96495780b9f.jpg "2D Structure of [6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-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 | 96.53% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.52% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.85% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.18% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 86.51% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.38% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.83% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.82% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.99% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.31% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.84% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.83% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.01% | 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.
| Orthosiphon aristatus var. aristatus |
| PubChem | 74821541 |
| LOTUS | LTS0235957 |
| wikiData | Q105024383 |