(1S,3S,5R,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
| Internal ID | 2d877d68-86bf-488c-a0e1-d303943cb998 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1S,3S,5R,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| SMILES (Canonical) | CC(=CCCC(=CCC12CC3CC4C(C(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(=CCC/C(=C/C[C@@]12C[C@H]3C[C@H]4[C@](C1=O)(C[C@@H](C4(C)C)C(C)(C)O)C(=O)[C@@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)/C)C |
| InChI | InChI=1S/C38H50O5/c1-23(2)14-13-15-24(3)18-19-36-21-26-20-27-33(4,5)28(35(8,9)43)22-37(27,30(36)40)32(42)38(31(36)41,34(26,6)7)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,43H,13,15,19-22H2,1-9H3/b24-18+/t26-,27-,28+,36-,37+,38-/m1/s1 |
| InChI Key | XKASFCBPTKHKLP-YUWWCNTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50O5 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of (1S,3S,5R,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione](https://plantaedb.com/storage/docs/compounds/2023/11/32fc5f70-83b4-11ee-a9f7-213ea64b699f.jpg "2D Structure of (1S,3S,5R,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.94% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.43% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.07% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.95% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.36% | 94.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.33% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.61% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.44% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.36% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.80% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.96% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.58% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.04% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.11% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.73% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.35% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.16% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.12% | 98.75% |
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 | 100928122 |
| LOTUS | LTS0061159 |
| wikiData | Q105329380 |