[(2R,3R,4R,5S,6S)-2-[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-acetyloxy-5-hydroxy-6-methyloxan-4-yl] acetate
| Internal ID | adff6121-6a8c-40aa-aa93-01a9408fd3bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2R,3R,4R,5S,6S)-2-[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-acetyloxy-5-hydroxy-6-methyloxan-4-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCCC(C)CCC2C(=C)CCC3C2(CCCC3(C)C)C)OC(=O)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC[C@@H](C)CC[C@@H]2C(=C)CC[C@H]3[C@]2(CCCC3(C)C)C)OC(=O)C)OC(=O)C)O |
| InChI | InChI=1S/C30H50O7/c1-18(10-12-23-19(2)11-13-24-29(6,7)15-9-16-30(23,24)8)14-17-34-28-27(37-22(5)32)26(36-21(4)31)25(33)20(3)35-28/h18,20,23-28,33H,2,9-17H2,1,3-8H3/t18-,20-,23+,24+,25-,26+,27+,28+,30-/m0/s1 |
| InChI Key | MSXXXXFUZQUDIO-MCKWMAHASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H50O7 |
| Molecular Weight | 522.70 g/mol |
| Exact Mass | 522.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5S,6S)-2-[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-acetyloxy-5-hydroxy-6-methyloxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9388cc20-8533-11ee-b302-496795a5d063.jpg "2D Structure of [(2R,3R,4R,5S,6S)-2-[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-acetyloxy-5-hydroxy-6-methyloxan-4-yl] acetate")
| 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 | 97.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.36% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.43% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.25% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.27% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.68% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.50% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.79% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.34% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.26% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.65% | 89.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.58% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.39% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.27% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.55% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.06% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 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.
| Mimosa tenuiflora |
| PubChem | 101427306 |
| LOTUS | LTS0197406 |
| wikiData | Q105171523 |