2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | aafb6578-b563-4a2e-b04d-ac6cae23fe40 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C)(C1CCC2(C(CCC(=C)C2C1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)CO)O |
| SMILES (Isomeric) | CC(C)(C1CCC2(C(CCC(=C)C2C1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)CO)O |
| InChI | InChI=1S/C27H46O14/c1-11-4-5-15(30)27(10-29)7-6-12(26(2,3)37)23(16(11)27)41-25-22(36)20(34)18(32)14(40-25)9-38-24-21(35)19(33)17(31)13(8-28)39-24/h12-25,28-37H,1,4-10H2,2-3H3 |
| InChI Key | MUHQVUVBSBAZQQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O14 |
| Molecular Weight | 594.60 g/mol |
| Exact Mass | 594.28875614 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | -3.20 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/18b0a930-8813-11ee-8b1f-49445b12b22d.jpg "2D Structure of 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]oxan-2-yl]methoxy]oxane-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 | 98.81% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.65% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.70% | 99.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.26% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.66% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.33% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.79% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.68% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.51% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.89% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.13% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.85% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.55% | 96.43% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.17% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.42% | 94.73% |
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.
| Dictamnus dasycarpus |
| PubChem | 162888031 |
| LOTUS | LTS0086114 |
| wikiData | Q105172375 |