3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Internal ID | c0880ea2-3885-45dd-a238-ce00666c6201 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC=C5C6=CC(=O)OC6)O)C)C)OC)O |
| InChI | InChI=1S/C30H44O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h9,13,17,19-20,22-24,26-27,32-33H,5-8,10-12,14-16H2,1-4H3/t17-,19-,20+,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1 |
| InChI Key | GYHJUCGZRYCVFH-MAXNVKHYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/ae28f720-847e-11ee-8f28-0f7930deb425.jpg "2D Structure of 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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 | 97.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.90% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.19% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.09% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.36% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.73% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.62% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.40% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.06% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.95% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.93% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.79% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.15% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.78% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.37% | 94.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.99% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.32% | 94.00% |
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.
| Nerium oleander |
| PubChem | 145992827 |
| LOTUS | LTS0236252 |
| wikiData | Q103817069 |