(1S,3S,8R,13R,15S)-13-benzoyl-6,6,8,14,14-pentamethyl-11,15-bis(3-methylbut-2-enyl)-9-oxatetracyclo[11.3.1.01,10.03,8]heptadec-10-ene-12,17-dione
| Internal ID | a4c752b8-e48e-4b55-b03a-3c55a46f875a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1S,3S,8R,13R,15S)-13-benzoyl-6,6,8,14,14-pentamethyl-11,15-bis(3-methylbut-2-enyl)-9-oxatetracyclo[11.3.1.01,10.03,8]heptadec-10-ene-12,17-dione |
| SMILES (Canonical) | CC(=CCC1CC23CC4CCC(CC4(OC2=C(C(=O)C(C3=O)(C1(C)C)C(=O)C5=CC=CC=C5)CC=C(C)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=CC[C@H]1C[C@]23C[C@@H]4CCC(C[C@]4(OC2=C(C(=O)[C@@](C3=O)(C1(C)C)C(=O)C5=CC=CC=C5)CC=C(C)C)C)(C)C)C |
| InChI | InChI=1S/C38H50O4/c1-24(2)15-17-27-21-37-22-28-19-20-34(5,6)23-36(28,9)42-32(37)29(18-16-25(3)4)31(40)38(33(37)41,35(27,7)8)30(39)26-13-11-10-12-14-26/h10-16,27-28H,17-23H2,1-9H3/t27-,28-,36+,37-,38-/m0/s1 |
| InChI Key | WBRSQEIGSGETTN-HBYOWOEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50O4 |
| Molecular Weight | 570.80 g/mol |
| Exact Mass | 570.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 9.50 |
| There are no found synonyms. |
![2D Structure of (1S,3S,8R,13R,15S)-13-benzoyl-6,6,8,14,14-pentamethyl-11,15-bis(3-methylbut-2-enyl)-9-oxatetracyclo[11.3.1.01,10.03,8]heptadec-10-ene-12,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2b2593a0-87fe-11ee-92f0-89d11d1d1b4e.jpg "2D Structure of (1S,3S,8R,13R,15S)-13-benzoyl-6,6,8,14,14-pentamethyl-11,15-bis(3-methylbut-2-enyl)-9-oxatetracyclo[11.3.1.01,10.03,8]heptadec-10-ene-12,17-dione")
| 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 | 99.42% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.02% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.87% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.41% | 94.62% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.93% | 89.44% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.63% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.39% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.15% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.54% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.06% | 94.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.59% | 89.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.29% | 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.
| Clusia obdeltifolia |
| PubChem | 163194607 |
| LOTUS | LTS0208962 |
| wikiData | Q105301001 |