(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | a351191c-6152-4aa2-83cb-eccbbbe2055f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)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]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)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[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)OC |
| InChI | InChI=1S/C52H86O23/c1-20(19-67-48-44(40(62)36(58)30(17-53)71-48)73-46-42(64)38(60)34(56)22(3)68-46)10-13-52(66-7)21(2)33-29(75-52)16-28-26-9-8-24-14-25(15-32(55)51(24,6)27(26)11-12-50(28,33)5)70-49-45(41(63)37(59)31(18-54)72-49)74-47-43(65)39(61)35(57)23(4)69-47/h8,20-23,25-49,53-65H,9-19H2,1-7H3/t20-,21+,22+,23+,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+,52+/m1/s1 |
| InChI Key | QHWDUAMIDAMSIZ-DLTVVZNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H86O23 |
| Molecular Weight | 1079.20 g/mol |
| Exact Mass | 1078.55598899 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/17e91f80-8595-11ee-b2ab-f31d3cf91927.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 | 98.87% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.26% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.00% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.67% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.95% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.61% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.03% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.87% | 98.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.65% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.19% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.84% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.34% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.75% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.60% | 96.43% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.30% | 98.46% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.96% | 94.08% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.29% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.01% | 91.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.81% | 94.75% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.87% | 92.38% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.40% | 97.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.33% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.10% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.83% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.18% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.11% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.78% | 97.50% |
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 triquetrum |
| PubChem | 11194057 |
| LOTUS | LTS0092675 |
| wikiData | Q105221171 |