[(2S,4aS,4bR,5S,6aR,10aR,10bR,12aR)-2,4b,7,7,10a,12a-hexamethyl-1,4,8,12-tetraoxo-2-propanoyl-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromen-5-yl] acetate
| Internal ID | f593aad9-c9e4-4681-9030-2f5b958a69a5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | [(2S,4aS,4bR,5S,6aR,10aR,10bR,12aR)-2,4b,7,7,10a,12a-hexamethyl-1,4,8,12-tetraoxo-2-propanoyl-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromen-5-yl] acetate |
| SMILES (Canonical) | CCC(=O)C1(C(=O)C2(C(C(=O)O1)C3(C(CC4C(C(=O)CCC4(C3CC2=O)C)(C)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CCC(=O)[C@]1(C(=O)[C@@]2([C@@H](C(=O)O1)[C@@]3([C@H](C[C@@H]4[C@@]([C@H]3CC2=O)(CCC(=O)C4(C)C)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C28H38O8/c1-9-17(30)28(8)23(34)27(7)19(32)12-16-25(5)11-10-18(31)24(3,4)15(25)13-20(35-14(2)29)26(16,6)21(27)22(33)36-28/h15-16,20-21H,9-13H2,1-8H3/t15-,16+,20-,21-,25-,26-,27-,28-/m0/s1 |
| InChI Key | CXIBGLGUMUUSBO-VKWNPZSGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O8 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [(2S,4aS,4bR,5S,6aR,10aR,10bR,12aR)-2,4b,7,7,10a,12a-hexamethyl-1,4,8,12-tetraoxo-2-propanoyl-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0b667de0-874a-11ee-adce-c54294ff64e1.jpg "2D Structure of [(2S,4aS,4bR,5S,6aR,10aR,10bR,12aR)-2,4b,7,7,10a,12a-hexamethyl-1,4,8,12-tetraoxo-2-propanoyl-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromen-5-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.12% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.62% | 89.63% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.38% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.05% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.84% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.76% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.53% | 85.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.41% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.02% | 89.50% |
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.
| There are no matching plants. |
| PubChem | 163103766 |
| LOTUS | LTS0192949 |
| wikiData | Q105264707 |