2-[4-Hydroxy-6-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | a49342b6-b631-4817-9226-58091aa061ab |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-hydroxy-6-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H74O18/c1-19-10-15-45(64-39(19)56-7)22(4)46(55)29(63-45)17-27-25-9-8-23-16-24(11-13-43(23,5)26(25)12-14-44(27,46)6)59-42-38(62-41-35(53)33(51)31(49)21(3)58-41)36(54)37(28(18-47)60-42)61-40-34(52)32(50)30(48)20(2)57-40/h8,19-22,24-42,47-55H,9-18H2,1-7H3 |
| InChI Key | KNFFNNXVQUAVOB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H74O18 |
| Molecular Weight | 915.10 g/mol |
| Exact Mass | 914.48751551 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-6-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/980057e0-83d8-11ee-92c8-431cae7461d7.jpg "2D Structure of 2-[4-Hydroxy-6-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.71% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.66% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.26% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.24% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.68% | 97.53% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.53% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.95% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.98% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.61% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.30% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.84% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.83% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.30% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.10% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.78% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.65% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.59% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.19% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.17% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.89% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.76% | 96.61% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.66% | 94.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.38% | 96.43% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.37% | 91.71% |
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.
| Solanum americanum |
| PubChem | 85271264 |
| LOTUS | LTS0169800 |
| wikiData | Q105143388 |