9-Benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-prop-1-en-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione
| Internal ID | 15038dbe-4d15-4e58-803c-42e4aad5ef18 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-prop-1-en-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione |
| SMILES (Canonical) | CC(=CCCC(=CCC12CC3C4C(C(C(CC4(C1=O)C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C(=C)C)(C)C)O)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCC12CC3C4C(C(C(CC4(C1=O)C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C(=C)C)(C)C)O)C)C |
| InChI | InChI=1S/C38H48O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,30,40H,3,13,15,19-21H2,1-2,4-9H3 |
| InChI Key | NEIGCWDMEKOLNJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H48O5 |
| Molecular Weight | 584.80 g/mol |
| Exact Mass | 584.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 8.60 |
| There are no found synonyms. |
![2D Structure of 9-Benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-prop-1-en-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione](https://plantaedb.com/storage/docs/compounds/2023/11/042c5820-861b-11ee-bbe5-c5aa0118b07f.jpg "2D Structure of 9-Benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-prop-1-en-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.01% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.58% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.00% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.87% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.30% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.06% | 93.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.67% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.41% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.72% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.29% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.16% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.53% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.05% | 97.50% |
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.
| Hypericum sampsonii |
| PubChem | 85090761 |
| LOTUS | LTS0232088 |
| wikiData | Q105177946 |