(3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | f6d6e056-785c-4071-9609-870c669e9636 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-12(9-19(25)26)7-8-21(5)13(2)17(28-15(4)23)11-22(6)14(3)20(27)16(24)10-18(21)22/h10,12-13,17-18,24H,3,7-9,11H2,1-2,4-6H3,(H,25,26)/t12-,13-,17+,18-,21+,22-/m1/s1 |
| InChI Key | QWEGKXKQWKJSPR-GJJPQWRWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fc7475d0-856e-11ee-af49-c32db503f0f5.jpg "2D Structure of (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-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 | 97.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.42% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.32% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.08% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.33% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.10% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.04% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.24% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.21% | 94.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.74% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.38% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
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.
| Oedera genistifolia |
| PubChem | 162985382 |
| LOTUS | LTS0074649 |
| wikiData | Q105229127 |