(Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-[[(2R)-2-methylbutanoyl]oxymethyl]pent-2-enoic acid
| Internal ID | 0da13059-7dd4-499c-9918-df7247b6a141 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-[[(2R)-2-methylbutanoyl]oxymethyl]pent-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O4/c1-7-17(2)23(28)29-16-19(15-22(26)27)10-11-20-18(3)9-12-21-24(4,5)13-8-14-25(20,21)6/h15,17,20-21H,3,7-14,16H2,1-2,4-6H3,(H,26,27)/b19-15-/t17-,20-,21-,25+/m1/s1 |
| InChI Key | WMSWIRUSDBIJAR-OMKHYXDPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O4 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-[[(2R)-2-methylbutanoyl]oxymethyl]pent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/abe4bab0-871e-11ee-9025-31d041af38ca.jpg "2D Structure of (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-[[(2R)-2-methylbutanoyl]oxymethyl]pent-2-enoic 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 | 98.74% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.72% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.45% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.86% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.56% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.53% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.49% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.36% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.24% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.72% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.59% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.39% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.98% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.29% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.04% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.57% | 100.00% |
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.
| Leiocarpa semicalva |
| PubChem | 162908143 |
| LOTUS | LTS0225119 |
| wikiData | Q105308828 |