[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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]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] acetate
| Internal ID | 94d7d867-0166-4f3c-a06a-fd01dadf4fd5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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]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] acetate |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)OC(=O)C)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[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)OC(=O)C)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/C53H86O23/c1-21(20-67-47-40(62)38(60)36(58)32(18-54)72-47)10-15-53(66)22(2)34-31(76-53)17-30-28-9-8-26-16-27(11-13-51(26,6)29(28)12-14-52(30,34)7)71-50-46(75-49-42(64)39(61)44(24(4)69-49)70-25(5)56)43(65)45(33(19-55)73-50)74-48-41(63)37(59)35(57)23(3)68-48/h8,21-24,27-50,54-55,57-66H,9-20H2,1-7H3/t21-,22+,23+,24+,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+,53-/m1/s1 |
| InChI Key | ODCDMFLMGYBFKH-UZTNQLLCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H86O23 |
| Molecular Weight | 1091.20 g/mol |
| Exact Mass | 1090.55598899 g/mol |
| Topological Polar Surface Area (TPSA) | 352.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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]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] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a89fe5a0-80f9-11ee-90f0-157b4477ef9b.jpg "2D Structure of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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]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] acetate")
| 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 | 99.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.47% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.85% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.29% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.27% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.36% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.04% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.60% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.22% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.06% | 92.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.61% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.60% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.13% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.94% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.93% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.48% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.04% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.46% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.43% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.24% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 82.88% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.75% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.47% | 91.24% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.54% | 98.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.65% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.18% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.16% | 96.90% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.16% | 98.46% |
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 excelsa |
| PubChem | 163000455 |
| LOTUS | LTS0174656 |
| wikiData | Q105189746 |