1-(1-carboxypropan-2-yl)-5-[(3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid
| Internal ID | f48468e1-f4d5-4290-86b4-99bd69a5f8b6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | 1-(1-carboxypropan-2-yl)-5-[(3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid |
| SMILES (Canonical) | CC(CC(=O)O)C1(CC=C2C1(C(CC(=C2C(=O)O)CC34CCC(O3)C(C4=O)(C)C)O)C)C |
| SMILES (Isomeric) | CC(CC(=O)O)C1(CC=C2C1(C(CC(=C2C(=O)O)CC34CCC(O3)C(C4=O)(C)C)O)C)C |
| InChI | InChI=1S/C25H34O7/c1-13(10-18(27)28)23(4)8-6-15-19(20(29)30)14(11-16(26)24(15,23)5)12-25-9-7-17(32-25)22(2,3)21(25)31/h6,13,16-17,26H,7-12H2,1-5H3,(H,27,28)(H,29,30) |
| InChI Key | XOLYVYHBERHQBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 1-(1-carboxypropan-2-yl)-5-[(3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9c36fdd0-8607-11ee-ab2b-5164369facea.jpg "2D Structure of 1-(1-carboxypropan-2-yl)-5-[(3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.78% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.21% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.90% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.45% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.56% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.78% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.43% | 90.71% |
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.
| Phaseolus vulgaris |
| PubChem | 14010688 |
| LOTUS | LTS0272821 |
| wikiData | Q104397457 |