4-O-[(E)-5-[(1S,4aR,5S,7R,8aR)-7-hydroxy-2,5,8a-trimethyl-5-(3-methylbutanoyloxymethyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate
| Internal ID | e7653818-8076-489a-8ccb-4864870714c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-O-[(E)-5-[(1S,4aR,5S,7R,8aR)-7-hydroxy-2,5,8a-trimethyl-5-(3-methylbutanoyloxymethyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate |
| SMILES (Canonical) | CC1=CCC2C(CC(CC2(C1CCC(=CCOC(=O)CCC(=O)OC)C)C)O)(C)COC(=O)CC(C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2[C@@](C[C@@H](C[C@@]2([C@H]1CC/C(=C/COC(=O)CCC(=O)OC)/C)C)O)(C)COC(=O)CC(C)C |
| InChI | InChI=1S/C30H48O7/c1-20(2)16-28(34)37-19-29(5)17-23(31)18-30(6)24(22(4)9-11-25(29)30)10-8-21(3)14-15-36-27(33)13-12-26(32)35-7/h9,14,20,23-25,31H,8,10-13,15-19H2,1-7H3/b21-14+/t23-,24-,25-,29+,30+/m0/s1 |
| InChI Key | WDSRQYYJMUONEG-MELITUCVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O7 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 4-O-[(E)-5-[(1S,4aR,5S,7R,8aR)-7-hydroxy-2,5,8a-trimethyl-5-(3-methylbutanoyloxymethyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/f132e2a0-856e-11ee-b8ba-75fb34d86860.jpg "2D Structure of 4-O-[(E)-5-[(1S,4aR,5S,7R,8aR)-7-hydroxy-2,5,8a-trimethyl-5-(3-methylbutanoyloxymethyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate")
| 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 | 97.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.28% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.67% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.26% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.00% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.71% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.21% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.79% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.19% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.12% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.51% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.07% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.22% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.66% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.00% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.07% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.78% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.53% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.05% | 94.33% |
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.
| Acamptopappus sphaerocephalus |
| PubChem | 14109677 |
| LOTUS | LTS0221965 |
| wikiData | Q105302660 |