3|A-(|A-D-glucopyranosyloxy)-2|A,16|A,23,24-tetrahydroxy-O-D-apio-|A-D-furanosyl-(1 inverted exclamation marku3)-O-|A-D-xylopyranosyl-(1 inverted exclamation marku4)-O-6-deoxy-olean-12-en-28-oic acid
| Internal ID | 44fb3a72-4f82-4cbc-bfcb-1b39f4d7ac5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O |
| InChI | InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3 |
| InChI Key | CYBWUNOAQPMRBA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C57H92O28 |
| Molecular Weight | 1225.30 g/mol |
| Exact Mass | 1224.57751227 g/mol |
| Topological Polar Surface Area (TPSA) | 453.00 Ų |
| XlogP | -3.70 |
| 3|A-(|A-D-glucopyranosyloxy)-2|A,16|A,23,24-tetrahydroxy-O-D-apio-|A-D-furanosyl-(1 inverted exclamation marku3)-O-|A-D-xylopyranosyl-(1 inverted exclamation marku4)-O-6-deoxy-olean-12-en-28-oic 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 | 98.80% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.55% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.64% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.31% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.47% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.02% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.69% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.35% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.92% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.72% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.23% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.16% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.55% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.37% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.01% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.41% | 94.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.39% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.07% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.87% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.25% | 91.19% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.87% | 92.98% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.75% | 92.94% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.73% | 87.67% |
| CHEMBL5028 | O14672 | ADAM10 | 82.17% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.81% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.79% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.62% | 97.14% |
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.
| Platycodon grandiflorus |
| PubChem | 75251600 |
| LOTUS | LTS0196525 |
| wikiData | Q104972235 |