(1S,3R,5S,7S,8S)-5-benzoyl-8-[(2R)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)adamantane-2,4,9-trione
| Internal ID | 6f201e8d-8567-4b29-9cee-4c4c07297f68 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1S,3R,5S,7S,8S)-5-benzoyl-8-[(2R)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)adamantane-2,4,9-trione |
| SMILES (Canonical) | CC(=CCC12CC3C(C(C1=O)(C(=O)C(C2=O)(C3(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C5C(O5)(C)C)C |
| SMILES (Isomeric) | CC(=CC[C@@]12C[C@H]3[C@@H]([C@@](C1=O)(C(=O)[C@@](C2=O)(C3(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)[C@@H]5C(O5)(C)C)C |
| InChI | InChI=1S/C33H40O5/c1-19(2)14-16-31-18-22-23(25-30(7,8)38-25)32(26(31)35,17-15-20(3)4)28(37)33(27(31)36,29(22,5)6)24(34)21-12-10-9-11-13-21/h9-15,22-23,25H,16-18H2,1-8H3/t22-,23+,25+,31+,32-,33+/m0/s1 |
| InChI Key | CVRGNVXISHMROR-SVVCBVDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O5 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 80.80 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of (1S,3R,5S,7S,8S)-5-benzoyl-8-[(2R)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)adamantane-2,4,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/d0140500-86c6-11ee-bde2-b390279ea44c.jpg "2D Structure of (1S,3R,5S,7S,8S)-5-benzoyl-8-[(2R)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)adamantane-2,4,9-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 | 96.77% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.77% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.83% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.90% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.86% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.72% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.96% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.87% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.11% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.60% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.13% | 94.62% |
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 | 162913906 |
| LOTUS | LTS0062372 |
| wikiData | Q104970951 |