(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
| Internal ID | 0bbf3443-3a39-4489-99f4-d5fd87a0b15e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1S,2R,4R,5'R,6R,7S,8S,9S,12R,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@@H]3[C@H](O2)C[C@H]4[C@@]3(C(=O)C[C@@H]5[C@@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C50H80O24/c1-18-7-8-50(66-16-18)19(2)32-27(74-50)10-23-21-6-5-20-9-26(24(54)12-48(20,3)22(21)11-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)25(55)17-65-44/h18-30,32-47,51-55,57-64H,5-17H2,1-4H3/t18-,19+,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-/m1/s1 |
| InChI Key | PDWCKNXABYZQOJ-PQTBHURVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H80O24 |
| Molecular Weight | 1065.20 g/mol |
| Exact Mass | 1064.50395341 g/mol |
| Topological Polar Surface Area (TPSA) | 372.00 Ų |
| XlogP | -3.00 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,5'R,6R,7S,8S,9S,12R,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/62bac2c0-8627-11ee-8a34-cf43a3042253.jpg "2D Structure of (1S,2R,4R,5'R,6R,7S,8S,9S,12R,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one")
| 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 | 98.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.27% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.49% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.16% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.04% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.72% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.46% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.00% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.90% | 95.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.89% | 91.24% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.67% | 97.05% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.38% | 95.83% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.27% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.92% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.26% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.15% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.11% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.02% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.00% | 86.92% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.24% | 92.98% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.86% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.19% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.19% | 96.77% |
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.
| Yucca gloriosa |
| PubChem | 162912231 |
| LOTUS | LTS0084148 |
| wikiData | Q105206791 |