[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-acetyloxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',4',16-trihydroxy-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7-yl]methyl acetate
| Internal ID | a3639e7d-4897-467e-85a0-40350e566665 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-acetyloxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',4',16-trihydroxy-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H78O25/c1-20-14-70-52(43(63)35(20)59)29(15-66-22(3)54)34-32(77-52)13-28-26-8-7-24-11-25(56)12-33(50(24,6)27(26)9-10-49(28,34)5)73-47-42(40(31(58)17-68-47)74-45-37(61)36(60)30(57)16-67-45)76-46-38(62)41(39(21(2)71-46)72-23(4)55)75-48-44(64)51(65,18-53)19-69-48/h7,21,25-48,53,56-65H,1,8-19H2,2-6H3/t21-,25+,26+,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-/m0/s1 |
| InChI Key | CBIQGHYKUKDTIF-DBOWSLRKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H78O25 |
| Molecular Weight | 1103.20 g/mol |
| Exact Mass | 1102.48321797 g/mol |
| Topological Polar Surface Area (TPSA) | 367.00 Ų |
| XlogP | -3.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-acetyloxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',4',16-trihydroxy-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e849f560-85f6-11ee-97be-41fe635bfa09.jpg "2D Structure of [(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-acetyloxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',4',16-trihydroxy-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 99.35% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.29% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.20% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.99% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.67% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.85% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.24% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.63% | 92.50% |
| CHEMBL204 | P00734 | Thrombin | 86.02% | 96.01% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.80% | 91.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.33% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.28% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.82% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.82% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.79% | 96.90% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.59% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.55% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.50% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.33% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.91% | 94.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.01% | 89.67% |
| CHEMBL5028 | O14672 | ADAM10 | 82.00% | 97.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.81% | 97.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.74% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.86% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.76% | 97.14% |
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.
| Helleborus orientalis |
| PubChem | 11126015 |
| LOTUS | LTS0217121 |
| wikiData | Q104952391 |