methyl (3R)-5-[(1S,8R,9R,10R,12R)-9,12-dimethyl-3-oxo-10-[(2-phenylacetyl)oxymethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-9-yl]-3-methylpentanoate
| Internal ID | 89490b58-3d5d-4c2d-913b-066300bf647c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl (3R)-5-[(1S,8R,9R,10R,12R)-9,12-dimethyl-3-oxo-10-[(2-phenylacetyl)oxymethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-9-yl]-3-methylpentanoate |
| SMILES (Canonical) | CC(CCC1(C2CCC=C3C2(C(CC1COC(=O)CC4=CC=CC=C4)OC3=O)C)C)CC(=O)OC |
| SMILES (Isomeric) | C[C@H](CC[C@@]1([C@H]2CCC=C3[C@@]2([C@H](C[C@H]1COC(=O)CC4=CC=CC=C4)OC3=O)C)C)CC(=O)OC |
| InChI | InChI=1S/C29H38O6/c1-19(15-25(30)33-4)13-14-28(2)21(18-34-26(31)16-20-9-6-5-7-10-20)17-24-29(3)22(27(32)35-24)11-8-12-23(28)29/h5-7,9-11,19,21,23-24H,8,12-18H2,1-4H3/t19-,21+,23-,24+,28+,29+/m1/s1 |
| InChI Key | YWDQSLLBRGADIX-NFGIMHRHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O6 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of methyl (3R)-5-[(1S,8R,9R,10R,12R)-9,12-dimethyl-3-oxo-10-[(2-phenylacetyl)oxymethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-9-yl]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/44b413d0-861e-11ee-aaba-8505589af573.jpg "2D Structure of methyl (3R)-5-[(1S,8R,9R,10R,12R)-9,12-dimethyl-3-oxo-10-[(2-phenylacetyl)oxymethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-9-yl]-3-methylpentanoate")
| 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 | 97.68% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.21% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.40% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.41% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.27% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.66% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.41% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 86.31% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.91% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.42% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.93% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.44% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.19% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.61% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.39% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.12% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.40% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.01% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.89% | 99.23% |
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.
| Moquiniastrum paniculatum |
| PubChem | 163006437 |
| LOTUS | LTS0134055 |
| wikiData | Q105366467 |