[6-[3,5-Dihydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | 291c37ef-a587-4a2c-a000-147dd6849f70 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)COC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)C)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)COC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)C)O)O)O)O |
| InChI | InChI=1S/C53H86O24/c1-21(19-69-47-41(63)39(61)35(57)23(3)70-47)9-14-53(67)22(2)34-30(77-53)16-29-27-8-7-25-15-26(10-12-51(25,5)28(27)11-13-52(29,34)6)71-49-43(65)45(37(59)32(18-55)73-49)76-50-44(66)46(38(60)33(74-50)20-68-24(4)56)75-48-42(64)40(62)36(58)31(17-54)72-48/h7,21-23,26-50,54-55,57-67H,8-20H2,1-6H3 |
| InChI Key | DTQGSXNBQHVJOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H86O24 |
| Molecular Weight | 1107.20 g/mol |
| Exact Mass | 1106.55090361 g/mol |
| Topological Polar Surface Area (TPSA) | 372.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of [6-[3,5-Dihydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d4836ed0-8593-11ee-94a9-df023885910d.jpg "2D Structure of [6-[3,5-Dihydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.99% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.51% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.57% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.36% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.31% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.27% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.28% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.05% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.23% | 92.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.74% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.57% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.41% | 95.89% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 84.31% | 87.38% |
| CHEMBL5028 | O14672 | ADAM10 | 84.17% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.86% | 93.04% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.36% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.30% | 96.90% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.69% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.21% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.08% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.59% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.38% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.25% | 94.08% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.91% | 92.78% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.76% | 94.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.30% | 89.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.03% | 98.46% |
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 viridis |
| PubChem | 162932731 |
| LOTUS | LTS0182693 |
| wikiData | Q104988976 |