[6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
| Internal ID | f0998c1d-e9b2-4f98-95b5-409c38038a4a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-49-22(2)41)28(19-29(44)40(31,48)36(38)47)37(5,6)32(51-24(4)43)30(50-23(3)42)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,44,48H,1,19-21H2,2-7H3 |
| InChI Key | JVVJQHQBRIQJKT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H46O13 |
| Molecular Weight | 734.80 g/mol |
| Exact Mass | 734.29384152 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-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/2023/11/3d04c280-8576-11ee-9aaf-41ea5dfbed2d.jpg "2D Structure of [6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.14% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.91% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.37% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.81% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.19% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.32% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.24% | 91.07% |
| CHEMBL240 | Q12809 | HERG | 87.12% | 89.76% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.73% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.16% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.55% | 97.21% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.54% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 82.50% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.41% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.20% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.91% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.08% | 99.23% |
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.
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| There are no matching plants. |
| PubChem | 73120285 |
| LOTUS | LTS0127250 |
| wikiData | Q104399611 |