(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(1R,2S,4S,6Z,7S,8R,9S,12S,13S,15R,16R,18S)-7,15-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 4c9deec2-c208-4367-8209-cd575282f03e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(1R,2S,4S,6Z,7S,8R,9S,12S,13S,15R,16R,18S)-7,15-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CC5CCC6C(C5(CC4O)C)CCC7(C6CC8C7C(C(=CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O8)(C)O)C)CO)O)O)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@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@@H]4C[C@@H]5CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@]7([C@H]6C[C@H]8[C@@H]7[C@](/C(=C/C[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)/O8)(C)O)C)CO)O)O)O |
| InChI | InChI=1S/C51H84O23/c1-19(18-66-45-38(61)37(60)34(57)29(16-52)71-45)7-10-31-51(6,65)44-28(69-31)14-25-23-9-8-22-13-27(26(54)15-50(22,5)24(23)11-12-49(25,44)4)70-48-43(74-47-40(63)36(59)33(56)21(3)68-47)41(64)42(30(17-53)72-48)73-46-39(62)35(58)32(55)20(2)67-46/h10,19-30,32-48,52-65H,7-9,11-18H2,1-6H3/b31-10-/t19-,20-,21-,22-,23+,24-,25-,26+,27+,28-,29+,30+,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42+,43+,44-,45+,46-,47-,48+,49-,50-,51+/m0/s1 |
| InChI Key | SDLBXPCJERQMDS-HXDLKIKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O23 |
| Molecular Weight | 1065.20 g/mol |
| Exact Mass | 1064.54033892 g/mol |
| Topological Polar Surface Area (TPSA) | 366.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(1R,2S,4S,6Z,7S,8R,9S,12S,13S,15R,16R,18S)-7,15-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/41d4f730-87c6-11ee-b503-216971ce5417.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(1R,2S,4S,6Z,7S,8R,9S,12S,13S,15R,16R,18S)-7,15-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 | 98.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.39% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.29% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.02% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.70% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.89% | 92.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.73% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.47% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.34% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.13% | 93.18% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.73% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.66% | 95.58% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.63% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.29% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.93% | 97.29% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.65% | 97.36% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.33% | 99.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.67% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.41% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.90% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.87% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.77% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.72% | 98.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.43% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.29% | 98.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.22% | 93.04% |
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.
| Allium tuberosum |
| PubChem | 101715928 |
| LOTUS | LTS0180462 |
| wikiData | Q105250710 |