(1R,3R,5R,7R,9R,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
| Internal ID | ff9154b0-5c1c-47c6-a9df-563b607f14cf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1R,3R,5R,7R,9R,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| SMILES (Canonical) | CC(=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 |
| SMILES (Isomeric) | CC(=CC[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 |
| InChI | InChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23-,31+,32-,33+/m1/s1 |
| InChI Key | CNBLYOSJTGEQDF-JGIHDDLLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H42O5 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of (1R,3R,5R,7R,9R,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione](https://plantaedb.com/storage/docs/compounds/2023/11/0ed2cb60-8480-11ee-b495-6b9d0f790966.jpg "2D Structure of (1R,3R,5R,7R,9R,11S)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[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 | 96.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.33% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.63% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.27% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.11% | 94.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.77% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.66% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.99% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.46% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.35% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.27% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.76% | 94.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.64% | 92.97% |
| CHEMBL5028 | O14672 | ADAM10 | 82.33% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.82% | 95.50% |
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 henryi |
| PubChem | 122178971 |
| LOTUS | LTS0152910 |
| wikiData | Q104965559 |