[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylate
| Internal ID | 2c235b5f-f236-4770-adc3-ba23b4e6774a |
| 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] 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(=O)C(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(=O)C(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
| InChI | InChI=1S/C36H56O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,21-29,37,39-42,44H,9-17H2,1-7H3 |
| InChI Key | VPFWQOBPXAGHDW-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) | 174.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/87a1a6f0-84c4-11ee-a4d1-597f057ca6c9.jpg "2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-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 | 97.70% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.89% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.83% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.33% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.10% | 93.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.74% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.97% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.77% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.57% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.20% | 91.07% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.05% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.04% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.03% | 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.
| Capsicum annuum |
| Sanguisorba alpina |
| PubChem | 162853565 |
| LOTUS | LTS0236982 |
| wikiData | Q105021478 |