[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] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | e4d28bd7-9d60-4bc5-993d-f166bea97cef |
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] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)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(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)CO)O)O)O |
InChI | InChI=1S/C59H96O27/c1-23-34(64)38(68)42(72)49(79-23)84-46-28(20-61)81-48(45(75)41(46)71)78-22-29-37(67)40(70)44(74)51(82-29)86-53(76)59-16-15-54(2,3)17-25(59)24-9-10-31-56(6)13-12-33(55(4,5)30(56)11-14-57(31,7)58(24,8)18-32(59)63)83-52-47(35(65)26(62)21-77-52)85-50-43(73)39(69)36(66)27(19-60)80-50/h9,23,25-52,60-75H,10-22H2,1-8H3 |
InChI Key | IOBBXTDKNBXRHK-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C59H96O27 |
Molecular Weight | 1237.40 g/mol |
Exact Mass | 1236.61389778 g/mol |
Topological Polar Surface Area (TPSA) | 433.00 Ų |
XlogP | -1.80 |
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 | 98.38% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.30% | 97.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.17% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.81% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.68% | 95.93% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.15% | 96.61% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.71% | 96.77% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.66% | 94.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.15% | 94.75% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.99% | 86.92% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 84.66% | 98.95% |
CHEMBL5028 | O14672 | ADAM10 | 83.76% | 97.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.26% | 95.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.36% | 92.50% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.23% | 95.92% |
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.
Caulophyllum thalictroides |
PubChem | 162975877 |
LOTUS | LTS0134372 |
wikiData | Q105116559 |