5-[5-(3-carboxypropanoyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | b8239bd1-f4eb-4855-91f1-fc951ecce063 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-[5-(3-carboxypropanoyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O7/c1-16(14-20(27)28)6-7-18-23(3)12-5-11-22(2,17(23)10-13-24(18,4)30)15-31-21(29)9-8-19(25)26/h16-18,30H,5-15H2,1-4H3,(H,25,26)(H,27,28) |
| InChI Key | ROSBCOKTYCORSH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O7 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of 5-[5-(3-carboxypropanoyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5a090ce0-85b9-11ee-858c-af59f3aa2468.jpg "2D Structure of 5-[5-(3-carboxypropanoyloxymethyl)-2-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.19% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.44% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.17% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.52% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.83% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.39% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.99% | 96.47% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.68% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.66% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.34% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.81% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.64% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.98% | 89.63% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.59% | 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.
| Baccharis neaei |
| PubChem | 163052072 |
| LOTUS | LTS0062880 |
| wikiData | Q105242426 |