(1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one
| Internal ID | 705238a3-ddaa-40bc-83ef-4b4827259652 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(=O)C5)C)OC6C(C(C(C(O6)C)O)OC7C(C(C(CO7)O)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC |
| InChI | InChI=1S/C45H74O18/c1-19(17-57-40-37(54)35(52)34(51)30(16-46)61-40)7-12-45(56-6)20(2)31-29(63-45)15-25-23-14-28(26-13-22(47)8-10-43(26,4)24(23)9-11-44(25,31)5)60-42-38(55)39(32(49)21(3)59-42)62-41-36(53)33(50)27(48)18-58-41/h19-21,23-42,46,48-55H,7-18H2,1-6H3/t19-,20-,21+,23+,24-,25-,26+,27+,28-,29-,30+,31-,32+,33-,34+,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+/m0/s1 |
| InChI Key | MQHCVIYZFLPTOJ-KNQOLUCDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O18 |
| Molecular Weight | 903.10 g/mol |
| Exact Mass | 902.48751551 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/0d1b61b0-840f-11ee-b477-f59a64fb564c.jpg "2D Structure of (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-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 | 99.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.79% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.42% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.65% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.91% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 89.88% | 92.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.10% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.16% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.19% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.45% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.32% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.00% | 90.71% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.97% | 92.98% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.77% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.64% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.59% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.16% | 97.33% |
| CHEMBL204 | P00734 | Thrombin | 84.96% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.37% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.70% | 92.86% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.51% | 95.36% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.21% | 95.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.32% | 92.94% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.92% | 91.96% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.36% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.06% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.88% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.11% | 98.10% |
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.
| Solanum torvum |
| PubChem | 102444969 |
| LOTUS | LTS0094408 |
| wikiData | Q105170015 |