(2R,3R,4R,5R,6S)-2-[[(1R,4aR,5S,8S,8aR)-8-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol
| Internal ID | bb50ed46-ee5c-44a0-93f9-c1d3009dee46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(1R,4aR,5S,8S,8aR)-8-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2(CCCC3(C2C(CC(=C)C3CCC(=CCO)C)O)C)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@]2(CCC[C@]3([C@H]2[C@H](CC(=C)[C@@H]3CC/C(=C/CO)/C)O)C)C)O)O)O |
| InChI | InChI=1S/C26H44O7/c1-15(9-12-27)7-8-18-16(2)13-19(28)23-25(4,10-6-11-26(18,23)5)14-32-24-22(31)21(30)20(29)17(3)33-24/h9,17-24,27-31H,2,6-8,10-14H2,1,3-5H3/b15-9+/t17-,18-,19-,20-,21+,22+,23-,24+,25-,26+/m0/s1 |
| InChI Key | QCQMHIXCHXAOJB-CMJGASDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H44O7 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[[(1R,4aR,5S,8S,8aR)-8-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a5094830-871a-11ee-9591-fbc462c72da6.jpg "2D Structure of (2R,3R,4R,5R,6S)-2-[[(1R,4aR,5S,8S,8aR)-8-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol")
| 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 | 98.76% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.87% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.62% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.14% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.96% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.78% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.49% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.11% | 89.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.54% | 99.43% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.20% | 95.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.71% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.01% | 94.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.19% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.81% | 95.93% |
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.
| Mitraria coccinea |
| PubChem | 15659909 |
| LOTUS | LTS0053771 |
| wikiData | Q105218466 |