bellidiastroside B1
| Internal ID | 4f9b41db-a1fa-48cb-b6d9-6363cbfe2772 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H86O22/c1-21-31(58)34(61)38(65)45(69-21)74-42-26(55)17-49(6)28(50(42,7)20-54)12-13-51(8)29(49)11-10-24-25-16-48(4,5)14-15-53(25,30(57)18-52(24,51)9)47(67)75-46-41(35(62)32(59)22(2)70-46)73-44-39(66)36(63)40(23(3)71-44)72-43-37(64)33(60)27(56)19-68-43/h10,21-23,25-46,54-66H,11-20H2,1-9H3/t21-,22+,23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,49-,50-,51+,52+,53+/m0/s1 |
| InChI Key | JDDNPFYPOOCZHR-ANIDQBCOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H86O22 |
| Molecular Weight | 1075.20 g/mol |
| Exact Mass | 1074.56107437 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | -0.30 |
| 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 | 98.72% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.46% | 97.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.80% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.99% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.76% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.06% | 97.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.56% | 87.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.48% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.40% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.57% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.62% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.46% | 89.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.70% | 91.65% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.70% | 92.78% |
| CHEMBL5028 | O14672 | ADAM10 | 82.99% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.66% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.56% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.70% | 95.50% |
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.
| There are no matching plants. |
| PubChem | 21599962 |
| LOTUS | LTS0095381 |
| wikiData | Q105125387 |