Calenduloside B (8CI)
| Internal ID | 5502cef7-16ed-41f9-ba87-727a8fa7507f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C |
| InChI | InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40/h8,23-41,49-59H,9-21H2,1-7H3 |
| InChI Key | NAIMCEFAGOEXSH-UHFFFAOYSA-N |
| Popularity | 4 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 | 1.90 |
| Calenduloside B (8CI) |
| CHEBI:142255 |
| AKOS001581725 |
| AKOS021608968 |
| ,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLATE |
| 3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL 10-{[3,4-DIHYDROXY-6-(HYDROXYMETHYL)-5-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7 |
| 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 | 97.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.58% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.71% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.47% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.86% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.83% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.15% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.73% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.23% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.17% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.19% | 99.17% |
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.
| Abuta grandifolia |
| Calendula officinalis |
| Cornulaca monacantha |
| PubChem | 4316934 |
| LOTUS | LTS0103641 |
| wikiData | Q105176261 |