2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | 0b34b9e0-beca-431a-a3d2-c02bb9f4b69a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C33H54O12/c1-15(19-6-7-20-18-5-4-16-12-17(35)8-10-32(16,2)21(18)9-11-33(19,20)3)43-31-29(41)27(39)25(37)23(45-31)14-42-30-28(40)26(38)24(36)22(13-34)44-30/h4,15,17-31,34-41H,5-14H2,1-3H3 |
| InChI Key | HSJFIDIZGCKTMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O12 |
| Molecular Weight | 642.80 g/mol |
| Exact Mass | 642.36152715 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b06752a0-85b2-11ee-9c78-4966dc80b5e0.jpg "2D Structure of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.74% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.15% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.84% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.50% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.95% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.44% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.79% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.29% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.15% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.15% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.50% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.87% | 93.04% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.83% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.59% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.96% | 82.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.93% | 95.83% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.47% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.07% | 93.56% |
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.
| Periploca sepium |
| PubChem | 163000498 |
| LOTUS | LTS0083782 |
| wikiData | Q105033075 |