(1S,2S,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
| Internal ID | 2f9f3170-c840-4f14-a20d-ed8daceb4a05 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1S,2S,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| SMILES (Canonical) | CC(=CCC12CC3CC4C(OC(C4(C1=O)C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C=C(C)C)(C)C)C |
| SMILES (Isomeric) | CC(=CC[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)([C@@H](OC4(C)C)C=C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C |
| InChI | InChI=1S/C33H40O5/c1-19(2)14-15-31-18-22-17-23-30(7,8)38-24(16-20(3)4)32(23,26(31)35)28(37)33(27(31)36,29(22,5)6)25(34)21-12-10-9-11-13-21/h9-14,16,22-24H,15,17-18H2,1-8H3/t22-,23+,24+,31+,32+,33+/m1/s1 |
| InChI Key | QYXLYNMWDJFIPQ-KAFNCUNNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H40O5 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione](https://plantaedb.com/storage/docs/compounds/2023/11/36d3a200-8747-11ee-b35c-83fb96018484.jpg "2D Structure of (1S,2S,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-3-oxatetracyclo[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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.35% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.60% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.11% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.57% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.62% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.24% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.22% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.64% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.29% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.22% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.77% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.52% | 94.23% |
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 henryi |
| PubChem | 122178966 |
| LOTUS | LTS0197670 |
| wikiData | Q105231052 |