(E)-5-[(4R,4aR,5S,6R,8aS)-4-hydroxy-2,5,8a-trimethyl-6-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
| Internal ID | 88f4935c-1571-49dd-8478-c5852ca9fa36 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (E)-5-[(4R,4aR,5S,6R,8aS)-4-hydroxy-2,5,8a-trimethyl-6-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
| SMILES (Canonical) | CC1=C(C2(CCC(C(C2C(C1)O)(C)COC(=O)CC(C)C)OC(=O)CC(C)C)C)CCC(=CC(=O)O)C |
| SMILES (Isomeric) | CC1=C([C@]2(CC[C@H]([C@]([C@@H]2[C@@H](C1)O)(C)COC(=O)CC(C)C)OC(=O)CC(C)C)C)CC/C(=C/C(=O)O)/C |
| InChI | InChI=1S/C30H48O7/c1-18(2)13-26(34)36-17-30(8)24(37-27(35)14-19(3)4)11-12-29(7)22(10-9-20(5)15-25(32)33)21(6)16-23(31)28(29)30/h15,18-19,23-24,28,31H,9-14,16-17H2,1-8H3,(H,32,33)/b20-15+/t23-,24-,28-,29-,30+/m1/s1 |
| InChI Key | MMIHUTPOFPNWQF-CVQGLWOBSA-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) | 110.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (E)-5-[(4R,4aR,5S,6R,8aS)-4-hydroxy-2,5,8a-trimethyl-6-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/34dacf50-854b-11ee-b8df-b53e94dcd21e.jpg "2D Structure of (E)-5-[(4R,4aR,5S,6R,8aS)-4-hydroxy-2,5,8a-trimethyl-6-(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.32% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.21% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.61% | 98.03% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.43% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.01% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.00% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.57% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.30% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.68% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.27% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.23% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.71% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.38% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.03% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.88% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.36% | 95.89% |
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 | 21578717 |
| LOTUS | LTS0070375 |
| wikiData | Q105167777 |