Propyl 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[7,8,9-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate
Internal ID | 4b6016d6-e934-4b89-8e21-4a3a9298ca50 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | propyl 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[7,8,9-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate |
SMILES (Canonical) | CCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(C(C(C6(C5CC(C(C6O)OC(=O)C(=CC)C)(C)C)CO)O)O)C)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)O |
SMILES (Isomeric) | CCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(C(C(C6(C5CC(C(C6O)OC(=O)C(=CC)C)(C)C)CO)O)O)C)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)O |
InChI | InChI=1S/C55H88O22/c1-11-19-70-46(69)40-36(63)39(75-48-35(62)33(60)38(28(21-56)72-48)74-47-34(61)32(59)27(58)22-71-47)37(64)49(76-40)73-31-16-17-52(8)29(51(31,6)7)15-18-53(9)30(52)14-13-25-26-20-50(4,5)44(77-45(68)24(3)12-2)43(67)55(26,23-57)42(66)41(65)54(25,53)10/h12-13,26-44,47-49,56-67H,11,14-23H2,1-10H3 |
InChI Key | VARHIPCGZLKSDN-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C55H88O22 |
Molecular Weight | 1101.30 g/mol |
Exact Mass | 1100.57672443 g/mol |
Topological Polar Surface Area (TPSA) | 351.00 Ų |
XlogP | 1.60 |
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 | 98.81% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.13% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.79% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.53% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.67% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 90.24% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.32% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.21% | 96.61% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.90% | 91.24% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.08% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.07% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.90% | 92.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.13% | 89.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.94% | 95.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.65% | 91.07% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.05% | 97.29% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.97% | 93.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.17% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.65% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.56% | 95.93% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.72% | 96.77% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.38% | 94.73% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.30% | 92.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.25% | 96.90% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.15% | 99.17% |
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.
Sanicula europaea |
PubChem | 73805580 |
LOTUS | LTS0154886 |
wikiData | Q105282927 |