[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 1b5a7a6e-ca73-4533-adc4-846abc7a8db0 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)(C)CO)O)O)O)CO)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)(C)CO)O)O)O)CO)O)O)O |
InChI | InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)65-38-25(19-49)63-39(37(59)34(38)56)61-20-26-31(53)33(55)36(58)41(64-26)66-42(60)48-16-14-44(4,21-50)18-24(48)23-8-9-28-45(5)12-11-29(51)43(2,3)27(45)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-41,49-59H,9-21H2,1-7H3 |
InChI Key | QMIBWALTTZKWNN-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H78O18 |
Molecular Weight | 943.10 g/mol |
Exact Mass | 942.51881563 g/mol |
Topological Polar Surface Area (TPSA) | 295.00 Ų |
XlogP | 0.30 |
There are no found synonyms. |
![2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9b00de40-85ab-11ee-aa44-d9fd2b3d93a5.jpg)
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.58% | 97.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.82% | 97.36% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.88% | 95.93% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.59% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.32% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.35% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.34% | 92.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.24% | 96.77% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.08% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 83.87% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.71% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.62% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.42% | 94.45% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.13% | 94.33% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.63% | 96.21% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.32% | 96.90% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.29% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.11% | 97.50% |
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.
Eleutherococcus nodiflorus |
PubChem | 162928255 |
LOTUS | LTS0054459 |
wikiData | Q105224000 |