[(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 | ba5599d6-8acc-4be7-b898-3ead8719d6f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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)OC3C(C(C(C(O3)C)O)OC(=O)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[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)OC(=O)C)O |
| InChI | InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-27(37)28(40-22(6)35)26(36)21(5)39-31)17-33(9)23(13-11-18(2)15-16-34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,34,36-37H,11,13-14,16-17H2,1-9H3/b18-15+,19-10-/t21-,23+,24-,25+,26+,27-,28+,29+,31+,33+/m0/s1 |
| InChI Key | OUPWATZPEVLKGS-IDNLWVQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O9 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.36113323 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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/b1d07050-863c-11ee-8aac-ef449fcda82d.jpg "2D Structure of [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.55% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.28% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.69% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.34% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.02% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.92% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.02% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.59% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.49% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.78% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.36% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.76% | 97.36% |
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.
| Gymnosperma glutinosum |
| PubChem | 162853052 |
| LOTUS | LTS0078265 |
| wikiData | Q105200352 |