(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 9c080731-bbaf-4d4a-acb1-d0c425858260 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)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(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-36(53)34(51)32(49)28(15-45)57-40)37(33(50)29(16-46)58-41)59-39-35(52)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42-,43-,44+/m0/s1 |
| InChI Key | ZAZNQYAHJWQLHA-UVTPNBFJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H72O17 |
| Molecular Weight | 873.00 g/mol |
| Exact Mass | 872.47695082 g/mol |
| Topological Polar Surface Area (TPSA) | 256.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/30953ee0-8579-11ee-a865-d1fcea55380f.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 | 98.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.96% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.61% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.74% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.73% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.02% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.88% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.45% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.36% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.53% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.50% | 95.58% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.40% | 96.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.90% | 92.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.41% | 97.86% |
| CHEMBL204 | P00734 | Thrombin | 87.47% | 96.01% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.31% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.91% | 92.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.37% | 92.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.60% | 91.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.98% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.00% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.14% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.28% | 96.67% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.12% | 80.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.59% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.30% | 98.99% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.29% | 95.36% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.26% | 97.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.01% | 93.10% |
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.
| Narthecium asiaticum |
| Yucca schidigera |
| PubChem | 21603421 |
| LOTUS | LTS0118483 |
| wikiData | Q105370375 |