4-[[7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
| Internal ID | 07b5bebe-52ae-4ceb-b991-1cd385f9732b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-[[7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3=C2C=CC(=C3)C(C)(C)O)C)COC(=O)CCC(=O)O |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC3=C2C=CC(=C3)C(C)(C)O)C)COC(=O)CCC(=O)O |
| InChI | InChI=1S/C24H34O5/c1-22(2,28)17-7-8-18-16(14-17)6-9-19-23(3,12-5-13-24(18,19)4)15-29-21(27)11-10-20(25)26/h7-8,14,19,28H,5-6,9-13,15H2,1-4H3,(H,25,26) |
| InChI Key | POEUPUDPIRTZJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of 4-[[7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/21fa9140-8641-11ee-bc9b-65e6c8b3842d.jpg "2D Structure of 4-[[7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.35% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.18% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.79% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.36% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.11% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.99% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.67% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.43% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.26% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.82% | 94.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.82% | 94.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.77% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.38% | 94.62% |
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.
| Pinus yunnanensis |
| PubChem | 75179786 |
| LOTUS | LTS0093743 |
| wikiData | Q105212362 |