(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3R)-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]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 1a8c10b4-1a83-4521-a336-4969941664e0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3R)-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]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC9C8C(C(=CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O9)(C)O)C)C)CO)C)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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@]8([C@H]([C@@H]7CC=C6C5)C[C@H]9[C@@H]8[C@](/C(=C/C[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/O9)(C)O)C)C)CO)C)O)O)O |
| InChI | InChI=1S/C57H92O26/c1-21(20-73-50-41(67)39(65)36(62)31(18-58)79-50)8-11-33-57(7,72)49-30(78-33)17-29-27-10-9-25-16-26(12-14-55(25,5)28(27)13-15-56(29,49)6)77-54-48(83-52-43(69)38(64)35(61)23(3)75-52)45(71)47(32(19-59)80-54)82-53-44(70)40(66)46(24(4)76-53)81-51-42(68)37(63)34(60)22(2)74-51/h9,11,21-24,26-32,34-54,58-72H,8,10,12-20H2,1-7H3/b33-11-/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45+,46+,47-,48-,49+,50-,51+,52+,53+,54-,55+,56+,57-/m1/s1 |
| InChI Key | QXBSCWVCPVWXNQ-YWPVSLAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H92O26 |
| Molecular Weight | 1193.30 g/mol |
| Exact Mass | 1192.58768304 g/mol |
| Topological Polar Surface Area (TPSA) | 405.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3R)-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]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2d6a6fc0-8755-11ee-88f8-cb5896b859ee.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3R)-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]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-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 | 98.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.70% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.41% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.03% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.19% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.51% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.78% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.24% | 99.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.23% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.85% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.07% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.83% | 91.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.33% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.35% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.22% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.36% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.67% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.08% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.66% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.55% | 97.29% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.33% | 93.18% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.26% | 97.36% |
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.
| Smilax china |
| PubChem | 16112778 |
| LOTUS | LTS0041699 |
| wikiData | Q105229514 |