3-[(3S,5R,8R,9S,10S,13S)-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Internal ID | aa78d8a6-7648-45d6-88f1-6d51e43fc8a1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-[(3S,5R,8R,9S,10S,13S)-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC12CCC(CC1CCC3C2CCC4(C3=CC=C4C5=CC(=O)OC5)C)OC6C(C(C(CO6)O)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C3=CC=C4C5=CC(=O)OC5)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O |
| InChI | InChI=1S/C28H38O7/c1-27-9-7-17(35-26-25(32)24(31)22(29)14-34-26)12-16(27)3-4-18-20-6-5-19(15-11-23(30)33-13-15)28(20,2)10-8-21(18)27/h5-6,11,16-18,21-22,24-26,29,31-32H,3-4,7-10,12-14H2,1-2H3/t16-,17+,18+,21+,22-,24+,25-,26+,27+,28-/m1/s1 |
| InChI Key | KQGBJJHWJJTMDH-DOFPBHHVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,5R,8R,9S,10S,13S)-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3b420e30-865b-11ee-ae28-77a5224f1c15.jpg "2D Structure of 3-[(3S,5R,8R,9S,10S,13S)-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.96% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.84% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.34% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.83% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.69% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.84% | 94.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.70% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.99% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.81% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 89.00% |
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.
| Crotalaria juncea |
| PubChem | 162848486 |
| LOTUS | LTS0118157 |
| wikiData | Q105144539 |