[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate
| Internal ID | 63d8031b-7c7c-4a4c-a010-43663fc91d7f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=C2C1C)C=CC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=C2C1C)C=CC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
| InChI | InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7-8,18-19,21-24,26-30,37-43H,9-17H2,1-6H3 |
| InChI Key | YINSJSDSZOATAN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O10 |
| Molecular Weight | 648.80 g/mol |
| Exact Mass | 648.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a1500250-85ce-11ee-a635-bb95ae38b964.jpg "2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate")
| 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 | 97.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.52% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.60% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.30% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.05% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.35% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.29% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.20% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.62% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.49% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.96% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.89% | 91.24% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.96% | 92.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.18% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.00% | 96.61% |
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.
| Rubus ellipticus |
| PubChem | 75068914 |
| LOTUS | LTS0264196 |
| wikiData | Q105348924 |