2-[2-[(4,13-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 46533c69-b8c3-484f-8f9e-0bccc792459c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[2-[(4,13-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CC(C7C6(CCC7=C)C)O)C)O)C)C)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CC(C7C6(CCC7=C)C)O)C)O)C)C)O)O)O)O)O |
| InChI | InChI=1S/C39H64O11/c1-18-9-12-37(6)26(18)21(41)16-39(8)32(37)20(40)15-24-36(5)13-11-25(35(3,4)23(36)10-14-38(24,39)7)49-34-31(28(44)22(42)17-47-34)50-33-30(46)29(45)27(43)19(2)48-33/h19-34,40-46H,1,9-17H2,2-8H3 |
| InChI Key | OXJDWSLZGBHGCI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O11 |
| Molecular Weight | 708.90 g/mol |
| Exact Mass | 708.44486285 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 2-[2-[(4,13-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9099e770-8694-11ee-9860-6fa0a37b3ee5.jpg "2D Structure of 2-[2-[(4,13-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-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 | 97.07% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.21% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.37% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.63% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.33% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.61% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.01% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.65% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.89% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.61% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.12% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.11% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.03% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.68% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.66% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.27% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.59% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.49% | 97.33% |
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.
| Glinus oppositifolius |
| PubChem | 163035323 |
| LOTUS | LTS0072430 |
| wikiData | Q105202730 |