1-[14-Hydroxy-3-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
| Internal ID | 215f8eb6-aab9-4e07-ae78-b62afe0fa700 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 1-[14-hydroxy-3-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C(=O)C)O)C)C)OC)NC |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C(=O)C)O)C)C)OC)NC |
| InChI | InChI=1S/C29H49NO5/c1-17(31)21-11-14-29(32)23-8-7-19-15-20(9-12-27(19,3)22(23)10-13-28(21,29)4)35-25-16-24(33-6)26(30-5)18(2)34-25/h18-26,30,32H,7-16H2,1-6H3 |
| InChI Key | VPLNNEMLBWLRFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H49NO5 |
| Molecular Weight | 491.70 g/mol |
| Exact Mass | 491.36107366 g/mol |
| Topological Polar Surface Area (TPSA) | 77.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of 1-[14-Hydroxy-3-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/d7bf4780-83e7-11ee-ab82-1724b80d33d7.jpg "2D Structure of 1-[14-Hydroxy-3-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.69% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.46% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.17% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.56% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 87.33% | 98.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.65% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.45% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.83% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.80% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.44% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.22% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.06% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.49% | 86.33% |
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.
| Holarrhena curtisii |
| PubChem | 12310529 |
| LOTUS | LTS0203571 |
| wikiData | Q105290852 |