(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-methylpentanoic acid
| Internal ID | 05abe84c-4369-46b2-8c2d-c0f4fb63de25 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | (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-methylpentanoic acid |
| SMILES (Canonical) | CC(CCC1(C2CCC=C3C2(C(CC1COC(=O)CC4=CC=CC=C4)OC3=O)C)C)CC(=O)O |
| 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)O |
| InChI | InChI=1S/C28H36O6/c1-18(14-24(29)30)12-13-27(2)20(17-33-25(31)15-19-8-5-4-6-9-19)16-23-28(3)21(26(32)34-23)10-7-11-22(27)28/h4-6,8-10,18,20,22-23H,7,11-17H2,1-3H3,(H,29,30)/t18-,20+,22-,23+,27+,28+/m1/s1 |
| InChI Key | FANQOGXJPSTBOB-PJRLNDEMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O6 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (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-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/95148830-8623-11ee-bc47-0bac2d673ac5.jpg "2D Structure of (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-methylpentanoic acid")
| 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 | 98.36% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.83% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.03% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.88% | 94.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.53% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.06% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.64% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.04% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.39% | 94.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.28% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.14% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.01% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.58% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.44% | 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.
| Moquiniastrum paniculatum |
| PubChem | 163015393 |
| LOTUS | LTS0099514 |
| wikiData | Q104992363 |