[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
| Internal ID | 57adb437-2c9e-4d82-be5d-244123eb2157 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O |
| InChI | InChI=1S/C53H86O21/c1-22(2)24-11-16-53(18-17-51(7)25(32(24)53)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)72-45-39(62)34(57)26(55)20-67-45)48(66)74-47-41(64)37(60)35(58)28(71-47)21-68-44-42(65)38(61)43(27(19-54)70-44)73-46-40(63)36(59)33(56)23(3)69-46/h23-47,54-65H,1,9-21H2,2-8H3 |
| InChI Key | AZVQIOKMNYIOJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H86O21 |
| Molecular Weight | 1059.20 g/mol |
| Exact Mass | 1058.56615975 g/mol |
| Topological Polar Surface Area (TPSA) | 334.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ca91eb40-86e9-11ee-beca-4bc0c4f7cfe3.jpg "2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate")
| 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 | 97.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.41% | 97.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.10% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.88% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.65% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.83% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.53% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.21% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.19% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.51% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.89% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.73% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.12% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.10% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.00% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.24% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.01% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.01% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.93% | 97.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.09% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.74% | 95.83% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.48% | 92.86% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.64% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.62% | 94.33% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.49% | 92.32% |
| CHEMBL5028 | O14672 | ADAM10 | 82.36% | 97.50% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 82.03% | 91.83% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.44% | 82.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.82% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.11% | 97.86% |
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.
| Pulsatilla chinensis |
| PubChem | 162866619 |
| LOTUS | LTS0101167 |
| wikiData | Q104921958 |