2-[2-[6-[[6,8-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | e8925fab-e75b-4e10-9cf7-647abbc0dc45 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[2-[6-[[6,8-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC9C8(C(C(O9)(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O)C)O)C)C)CO)C)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC9C8(C(C(O9)(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O)C)O)C)C)CO)C)O)O)O)O |
| InChI | InChI=1S/C57H94O27/c1-21(20-74-49-41(67)40(66)37(63)31(18-58)79-49)10-15-56(72)25(5)57(73)33(84-56)17-30-28-9-8-26-16-27(11-13-54(26,6)29(28)12-14-55(30,57)7)78-53-48(83-51-43(69)39(65)35(61)23(3)76-51)44(70)46(32(19-59)80-53)81-52-45(71)47(36(62)24(4)77-52)82-50-42(68)38(64)34(60)22(2)75-50/h8,21-25,27-53,58-73H,9-20H2,1-7H3 |
| InChI Key | RINVQQZBLIKLIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H94O27 |
| Molecular Weight | 1211.30 g/mol |
| Exact Mass | 1210.59824772 g/mol |
| Topological Polar Surface Area (TPSA) | 425.00 Ų |
| XlogP | -3.60 |
| There are no found synonyms. |
![2D Structure of 2-[2-[6-[[6,8-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a7f33560-82c6-11ee-9b34-d5d529d0da40.jpg "2D Structure of 2-[2-[6-[[6,8-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-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 | 98.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.85% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.75% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.98% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.12% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.10% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.33% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.41% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.85% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.00% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.48% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.42% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.86% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.65% | 96.61% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.21% | 94.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.69% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.79% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.16% | 92.88% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.14% | 94.08% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.05% | 98.46% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.91% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.85% | 97.79% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.70% | 91.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.81% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.81% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.63% | 92.86% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.56% | 98.05% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.47% | 95.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.37% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.01% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.00% | 91.03% |
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.
| Trillium erectum |
| PubChem | 162903236 |
| LOTUS | LTS0030204 |
| wikiData | Q105237010 |