17-[5,6-Dihydroxy-5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 0d29649c-d427-4b9f-aabd-061822fceb77 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 17-[5,6-dihydroxy-5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C1CCC2C1(CC=C3C2C(CC4=CC(=O)C=CC43C)O)C)C(CC(C)(C(C)(C)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | CC(C1CCC2C1(CC=C3C2C(CC4=CC(=O)C=CC43C)O)C)C(CC(C)(C(C)(C)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C34H52O10/c1-17(24(15-34(6,42)31(2,3)41)43-30-29(40)28(39)27(38)25(16-35)44-30)20-7-8-21-26-22(10-12-33(20,21)5)32(4)11-9-19(36)13-18(32)14-23(26)37/h9-11,13,17,20-21,23-30,35,37-42H,7-8,12,14-16H2,1-6H3 |
| InChI Key | QQNRVIVAGCKHLS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O10 |
| Molecular Weight | 620.80 g/mol |
| Exact Mass | 620.35604785 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of 17-[5,6-Dihydroxy-5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/fe75a9b0-8749-11ee-8437-19193b6470fb.jpg "2D Structure of 17-[5,6-Dihydroxy-5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.44% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.93% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.81% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.95% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.05% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.04% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.88% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.55% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.96% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.65% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.22% | 95.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.05% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.89% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.53% | 93.04% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.02% | 97.33% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.44% | 99.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.18% | 92.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.53% | 95.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.98% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.96% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.91% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.86% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.11% | 92.62% |
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 | 162988246 |
| LOTUS | LTS0078777 |
| wikiData | Q105225940 |