(+)-Basellasaponin B
Internal ID | e6e1d81d-7dc4-452d-ad21-ba1dc320805c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 2-(carboxymethoxy)-7-[[4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=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=O)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C |
InChI | InChI=1S/C47H68O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,20,22-26,28-34,36-37,40,48,52-55,61H,8-19H2,1-6H3,(H,50,51)(H,56,57)(H,58,59) |
InChI Key | BZWGXDPFKVWKCE-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C47H68O21 |
Molecular Weight | 969.00 g/mol |
Exact Mass | 968.42530917 g/mol |
Topological Polar Surface Area (TPSA) | 332.00 Ų |
XlogP | 1.70 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.68% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.44% | 90.17% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.12% | 93.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.88% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.12% | 94.23% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.72% | 97.36% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.07% | 94.08% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.85% | 95.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.72% | 99.17% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.08% | 94.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.90% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.58% | 92.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.99% | 96.90% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.91% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.34% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.90% | 96.21% |
CHEMBL5028 | O14672 | ADAM10 | 80.61% | 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.
Basella alba |
PubChem | 85166230 |
LOTUS | LTS0165394 |
wikiData | Q104950713 |