3-[5-(9-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl)-3-methylpentoxy]-3-oxopropanoic acid
| Internal ID | f641f8a1-812d-47f3-8438-9c6d9f012b6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[5-(9-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl)-3-methylpentoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1C(CC23COC(=O)C2=CCCC3C1(C)CCC(C)CCOC(=O)CC(=O)O)O |
| SMILES (Isomeric) | CC1C(CC23COC(=O)C2=CCCC3C1(C)CCC(C)CCOC(=O)CC(=O)O)O |
| InChI | InChI=1S/C23H34O7/c1-14(8-10-29-20(27)11-19(25)26)7-9-22(3)15(2)17(24)12-23-13-30-21(28)16(23)5-4-6-18(22)23/h5,14-15,17-18,24H,4,6-13H2,1-3H3,(H,25,26) |
| InChI Key | CCAVMGBTZLRHDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O7 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 3-[5-(9-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl)-3-methylpentoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6e1dfe40-8592-11ee-847f-d79657673e56.jpg "2D Structure of 3-[5-(9-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl)-3-methylpentoxy]-3-oxopropanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.93% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.04% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.60% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.61% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.22% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.00% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.15% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.13% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.90% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.88% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.45% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.71% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.69% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.35% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.16% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.29% | 96.00% |
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.
| Olearia teretifolia |
| PubChem | 162865523 |
| LOTUS | LTS0152544 |
| wikiData | Q104953037 |