[(2S,3S,4aS,5R,8aS)-3-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | ccd19ede-83a0-463b-abd0-1cf6e7817eef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2S,3S,4aS,5R,8aS)-3-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2CCC(=CCO)C)C)C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@H](C[C@@]2([C@@H](C1(C)C)CC=C([C@H]2CC/C(=C/CO)/C)C)C)O |
| InChI | InChI=1S/C25H40O4/c1-8-17(3)23(28)29-22-20(27)15-25(7)19(11-9-16(2)13-14-26)18(4)10-12-21(25)24(22,5)6/h8,10,13,19-22,26-27H,9,11-12,14-15H2,1-7H3/b16-13+,17-8-/t19-,20+,21-,22-,25+/m1/s1 |
| InChI Key | XDZFMGQNHRGIKY-MHFLAGKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O4 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4aS,5R,8aS)-3-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2f6181a0-8603-11ee-8a09-99702db1a9ea.jpg "2D Structure of [(2S,3S,4aS,5R,8aS)-3-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.33% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.81% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.45% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.26% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.14% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.53% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.04% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.79% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.06% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.34% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.18% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.45% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.44% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.11% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.49% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.18% | 82.69% |
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.
| There are no matching plants. |
| PubChem | 162926759 |
| LOTUS | LTS0214893 |
| wikiData | Q105326165 |