3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-17-(1-hydroxy-2-methoxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
| Internal ID | e4698ea2-eacc-4349-b7fb-35cf0eb07798 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-17-(1-hydroxy-2-methoxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(C5CC=C4C3)(CCC6(C(COC)O)O)O)C)C)C)OC)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(C5CC=C4C3)(CCC6(C(COC)O)O)O)C)C)C)OC)O |
| InChI | InChI=1S/C35H58O11/c1-19-30(38)26(42-6)17-29(43-19)46-31-20(2)44-28(16-25(31)36)45-22-9-11-32(3)21(15-22)7-8-24-23(32)10-12-33(4)34(24,39)13-14-35(33,40)27(37)18-41-5/h7,19-20,22-31,36-40H,8-18H2,1-6H3 |
| InChI Key | WEHSXCOPWFFJPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H58O11 |
| Molecular Weight | 654.80 g/mol |
| Exact Mass | 654.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-17-(1-hydroxy-2-methoxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol](https://plantaedb.com/storage/docs/compounds/2023/11/67525db0-85f8-11ee-a778-afb114380756.jpg "2D Structure of 3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-17-(1-hydroxy-2-methoxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol")
| 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 | 99.32% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.89% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.56% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.79% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.36% | 97.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 92.25% | 87.16% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.63% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.62% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.18% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.35% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.31% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.53% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.33% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.05% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.55% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.59% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.02% | 94.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.95% | 95.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.27% | 98.59% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.75% | 94.97% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.19% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.35% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.23% | 94.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.03% | 96.00% |
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 | 162900991 |
| LOTUS | LTS0267057 |
| wikiData | Q105303004 |