[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
| Internal ID | 1dee1e9a-5c4f-4bde-b771-ceaa67210cb9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(C=CC6(C5)O)O)O)(C(C)O)O)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)C)O)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(C=C[C@]6(C5)O)O)O)(C(C)O)O)C)OC(=O)/C=C/C9=CC=CC=C9)C)C)C)C)O)OC)O |
| InChI | InChI=1S/C58H88O21/c1-30-46(61)51(70-11)47(62)52(74-30)79-50-33(4)73-45(27-39(50)69-10)78-49-32(3)72-44(26-38(49)68-9)77-48-31(2)71-43(25-37(48)67-8)75-36-19-20-53(6)40-28-41(76-42(60)18-17-35-15-13-12-14-16-35)54(7)56(64,34(5)59)23-24-58(54,66)57(40,65)22-21-55(53,63)29-36/h12-18,21-22,30-34,36-41,43-52,59,61-66H,19-20,23-29H2,1-11H3/b18-17+/t30-,31-,32-,33-,34?,36+,37+,38+,39-,40-,41-,43+,44+,45+,46-,47-,48-,49-,50-,51-,52+,53-,54-,55-,56-,57+,58-/m1/s1 |
| InChI Key | BAJYNTZYDBKZHD-WKZZHFBRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H88O21 |
| Molecular Weight | 1121.30 g/mol |
| Exact Mass | 1120.58180981 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/92df4c70-8557-11ee-a955-373ca2492879.jpg "2D Structure of [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate")
| 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 | 99.23% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.32% | 86.33% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 96.93% | 92.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.16% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.77% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.56% | 89.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.97% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.97% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.45% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.92% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 88.91% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.15% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.51% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.06% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.71% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.91% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.57% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.53% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.61% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.59% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.06% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.08% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.60% | 89.44% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.22% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.20% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.03% | 94.45% |
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.
| Gymnema sylvestre |
| PubChem | 101948683 |
| LOTUS | LTS0074071 |
| wikiData | Q104922254 |