(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9R,12S,13S,16R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 72034d2a-9805-4b07-ad26-afd86f81a733 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9R,12S,13S,16R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@]2(CC[C@H]4[C@H]3CC=C5[C@]4(CC[C@H](C5)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)O |
| InChI | InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-,51+/m1/s1 |
| InChI Key | GMCGZPQYTRHQRU-FEAAGXMESA-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 | -1.20 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9R,12S,13S,16R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c9b30fa0-8660-11ee-a5dd-1d10285c4574.jpg "2D Structure of (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9R,12S,13S,16R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.78% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.72% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.63% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.78% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.42% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.33% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.73% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.61% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.78% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.92% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.72% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.02% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.81% | 94.08% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.02% | 98.46% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.01% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.68% | 96.61% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.38% | 98.35% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.99% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.66% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.58% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.40% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.34% | 98.10% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.30% | 98.05% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.58% | 94.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.56% | 93.18% |
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.
| Dioscorea gracillima |
| PubChem | 162887043 |
| LOTUS | LTS0195709 |
| wikiData | Q105011650 |