Spinasaponin B
| Internal ID | 52a684be-2294-4f32-8f96-34965c5ef0de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 6-[[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C |
| InChI | InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53) |
| InChI Key | JDGKHHCYVKBIIT-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C42H66O15 |
| Molecular Weight | 811.00 g/mol |
| Exact Mass | 810.44017139 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 3.30 |
| Hederagenin base + O-HexA-Hex |
| CHEBI:197010 |
| 6-[[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| 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 | 95.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.80% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.36% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.09% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.51% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.02% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.23% | 97.36% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.86% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.35% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.51% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.90% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.67% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.55% | 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.
| Caryocar glabrum |
| Caryocar villosum |
| PubChem | 12442935 |
| LOTUS | LTS0069712 |
| wikiData | Q105125448 |