(16alpha,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside
| Internal ID | 0534f2eb-644d-43b9-9015-686c1ab1578f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H52O12/c1-16-24-20(47-35(43)15-30(2,3)48-36(16,35)44)12-32(6)22-10-9-17-18(34(22,8)23(38)13-33(24,32)7)11-19(28(42)31(17,4)5)45-29-27(41)26(40)25(39)21(14-37)46-29/h9,11,16,18,20-22,24-27,29,37,39-41,43-44H,10,12-15H2,1-8H3/t16-,18+,20+,21+,22-,24-,25+,26-,27+,29+,32-,33+,34-,35-,36-/m0/s1 |
| InChI Key | ACPPAFATSKFQFS-YTBYLDSSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H52O12 |
| Molecular Weight | 676.80 g/mol |
| Exact Mass | 676.34587709 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 1.20 |
| (16alpha,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside |
| CHEMBL1923780 |
| DTXSID201100190 |
| Q27137262 |
| (4aR,4bR,6aR,6bR,7S,7aS,10aS,11aR,12aS,12bS)-7a,10a-dihydroxy-1,1,4b,6a,7,9,9,12a-octamethyl-2,5-dioxo-1,2,4a,4b,5,6,6a,6b,7,7a,9,10,10a,11a,12,12a,12b,13-octadecahydrofuro[3,2-b]naphtho[2',1':4,5]indeno[1,2-e]pyran-3-yl beta-D-glucopyranoside |
| 1345690-54-1 |
| 19-Norlanosta-1,5-diene-3,11,22,23-tetrone, 2-(beta-D-glucopyranosyloxy)-16,25-dihydroxy-9-methyl-, cyclic 22,25:23,16-dihemiacetal, (9beta,10alpha,16alpha,22S,23S)- |
| 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 | 99.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.13% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.23% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.05% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.53% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.29% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.89% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.87% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.83% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
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.
| There are no matching plants. |
| PubChem | 56833654 |
| LOTUS | LTS0104865 |
| wikiData | Q27137262 |