(+)-Basellasaponin D
Internal ID | 0d340e59-6ab8-4879-be6f-73ae796a1c81 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 7-[[11-carboxy-4,4,6a,6b,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]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid |
SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C5C(C(O4)C(=O)O)OC(C(O5)OCC(=O)O)(C(=O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C |
SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1OC4C(C5C(C(O4)C(=O)O)OC(C(O5)OCC(=O)O)(C(=O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C |
InChI | InChI=1S/C47H68O22/c1-41(2)23-9-12-45(6)24(43(23,4)11-10-25(41)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50)8-7-20-21-17-42(3,37(57)58)13-15-46(21,16-14-44(20,45)5)39(61)68-35-29(53)28(52)27(51)22(18-48)64-35/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60) |
InChI Key | XRPQKQDVGUZFQR-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C47H68O22 |
Molecular Weight | 985.00 g/mol |
Exact Mass | 984.42022379 g/mol |
Topological Polar Surface Area (TPSA) | 352.00 Ų |
XlogP | 1.40 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.32% | 97.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.04% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.61% | 90.17% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.48% | 93.00% |
CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.44% | 91.19% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.75% | 92.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.57% | 96.21% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.51% | 94.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.06% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.26% | 99.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.39% | 95.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.30% | 86.33% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.98% | 100.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.72% | 94.08% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.94% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.79% | 100.00% |
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 | 85203881 |
LOTUS | LTS0141814 |
wikiData | Q105340650 |