(1R,5S,7R,9R,11S)-9-benzoyl-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 | 99a73c07-7ae1-4e7d-be95-117dd6b81cf4 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
IUPAC Name | (1R,5S,7R,9R,11S)-9-benzoyl-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(CCC4(C1=O)C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)(C)C)C |
SMILES (Isomeric) | CC(=CC[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)(CCC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C |
InChI | InChI=1S/C30H36O4/c1-18(2)12-13-28-17-20-16-21-26(3,4)14-15-29(21,23(28)32)25(34)30(24(28)33,27(20,5)6)22(31)19-10-8-7-9-11-19/h7-12,20-21H,13-17H2,1-6H3/t20-,21+,28+,29-,30+/m1/s1 |
InChI Key | LKIFHVGNUAWISW-BBPHQLBOSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C30H36O4 |
Molecular Weight | 460.60 g/mol |
Exact Mass | 460.26135963 g/mol |
Topological Polar Surface Area (TPSA) | 68.30 Ų |
XlogP | 7.00 |
There are no found synonyms. |
![2D Structure of (1R,5S,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione 2D Structure of (1R,5S,7R,9R,11S)-9-benzoyl-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/aedf1150-8654-11ee-bf52-d1a97715ba46.jpg)
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 | 95.82% | 90.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.21% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.97% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.18% | 82.69% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.76% | 94.62% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.45% | 97.25% |
CHEMBL5028 | O14672 | ADAM10 | 83.03% | 97.50% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.99% | 95.50% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.38% | 94.23% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.66% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.26% | 97.09% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.90% | 93.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.66% | 94.08% |
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 | 122178972 |
LOTUS | LTS0268401 |
wikiData | Q105153065 |