[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5,6-dibenzoyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
| Internal ID | 7ae3c935-f63c-45f1-9aa4-7a538f4c2cdc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5,6-dibenzoyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H48O12/c1-8-43(6)25-31(55-38(48)28-18-12-9-13-19-28)35-44(7)32(24-33(53-26(2)46)45(35,52)41(43)51)42(4,5)36(54-27(3)47)34(56-39(49)29-20-14-10-15-21-29)37(44)57-40(50)30-22-16-11-17-23-30/h8-23,31-37,52H,1,24-25H2,2-7H3/t31-,32+,33-,34+,35-,36-,37+,43+,44+,45+/m1/s1 |
| InChI Key | GMPGRXIBLWIEDS-VAQYDEIKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C45H48O12 |
| Molecular Weight | 780.90 g/mol |
| Exact Mass | 780.31457696 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5,6-dibenzoyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/cebbd0e0-857a-11ee-b804-bb55256ef6f3.jpg "2D Structure of [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5,6-dibenzoyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.95% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.88% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.95% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.98% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.51% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.17% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.10% | 94.08% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.99% | 83.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.35% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.66% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.38% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.18% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.18% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.78% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.58% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.97% | 95.89% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.86% | 97.53% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.53% | 96.39% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.47% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 100965638 |
| LOTUS | LTS0169684 |
| wikiData | Q104399591 |