(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
| Internal ID | aa97d5f8-b0a8-4f95-9844-f61e8aae24fb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h16-30,34-38H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 |
| InChI Key | FAQQQQPJMKUJRW-BTIYRNMMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H54O9 |
| Molecular Weight | 594.80 g/mol |
| Exact Mass | 594.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d7108270-8542-11ee-bd3e-85e3bb397382.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-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 | 97.65% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.31% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.39% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.07% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.53% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.36% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.68% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.67% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.09% | 92.94% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.73% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.65% | 95.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.14% | 97.86% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.68% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.69% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.32% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.09% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.91% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.06% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.11% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.61% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.51% | 92.62% |
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.
| Cordyline stricta |
| PubChem | 101712287 |
| LOTUS | LTS0094022 |
| wikiData | Q104992391 |