11-Benzoyl-13-(3,7-dimethylocta-2,6-dienyl)-3-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-4,5-dioxatetracyclo[9.3.1.19,13.01,7]hexadecane-12,14,15-trione
| Internal ID | 7d035670-c9ae-4991-901e-b0dcbdacd1af |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 11-benzoyl-13-(3,7-dimethylocta-2,6-dienyl)-3-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-4,5-dioxatetracyclo[9.3.1.19,13.01,7]hexadecane-12,14,15-trione |
| SMILES (Canonical) | CC(=CCCC(=CCC12CC3CC4C(OOC(CC4(C1=O)C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C(C)(C)O)(C)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCC12CC3CC4C(OOC(CC4(C1=O)C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C(C)(C)O)(C)C)C)C |
| InChI | InChI=1S/C38H50O7/c1-23(2)14-13-15-24(3)18-19-36-21-26-20-27-35(8,9)45-44-28(34(6,7)43)22-37(27,30(36)40)32(42)38(31(36)41,33(26,4)5)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,43H,13,15,19-22H2,1-9H3 |
| InChI Key | DCSFMYBSUBGTPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50O7 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of 11-Benzoyl-13-(3,7-dimethylocta-2,6-dienyl)-3-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-4,5-dioxatetracyclo[9.3.1.19,13.01,7]hexadecane-12,14,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/a4a38d70-864d-11ee-8f52-b52e955933ac.jpg "2D Structure of 11-Benzoyl-13-(3,7-dimethylocta-2,6-dienyl)-3-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-4,5-dioxatetracyclo[9.3.1.19,13.01,7]hexadecane-12,14,15-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.04% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.98% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.00% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.31% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.65% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.47% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.20% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.12% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.23% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.74% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.35% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.81% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.46% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.31% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.85% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.41% | 93.00% |
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.
| Hypericum erectum |
| PubChem | 75104364 |
| LOTUS | LTS0196706 |
| wikiData | Q104975851 |