(3R)-5-[(5R,6aR,7S,8R,10aS)-5-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid
| Internal ID | 3b188d35-d2b2-49de-a800-dfd40c23b09f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3R)-5-[(5R,6aR,7S,8R,10aS)-5-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC1CCC23COC(=O)C2=CC(CC3C1(C)CCC(C)CC(=O)O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]23COC(=O)C2=C[C@@H](C[C@@H]3[C@@]1(C)CC[C@@H](C)CC(=O)O)O |
| InChI | InChI=1S/C20H30O5/c1-12(8-17(22)23)4-6-19(3)13(2)5-7-20-11-25-18(24)15(20)9-14(21)10-16(19)20/h9,12-14,16,21H,4-8,10-11H2,1-3H3,(H,22,23)/t12-,13-,14+,16-,19+,20-/m1/s1 |
| InChI Key | IAFJTWYMXVDEMA-QVVNENKNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (3R)-5-[(5R,6aR,7S,8R,10aS)-5-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/30819020-84df-11ee-83d2-117995f02d0c.jpg "2D Structure of (3R)-5-[(5R,6aR,7S,8R,10aS)-5-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.04% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.65% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.67% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.55% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.41% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.17% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.05% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.20% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.40% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.46% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.22% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.97% | 98.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.40% | 97.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.09% | 97.06% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.62% | 97.79% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.52% | 95.71% |
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.
| Olearia teretifolia |
| PubChem | 162843992 |
| LOTUS | LTS0198029 |
| wikiData | Q105036070 |