Primulic acid
Internal ID | 01300ff4-3a72-4052-8676-2657f9087563 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3R,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)C)C)C(=O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C54H88O23/c1-22-31(58)34(61)38(65)46(71-22)76-42-40(67)41(75-47-39(66)36(63)33(60)26(73-47)20-70-45-37(64)35(62)32(59)25(19-55)72-45)43(44(68)69)77-48(42)74-30-12-13-51(6)27(50(30,4)5)11-14-52(7)28(51)10-9-23-24-17-49(2,3)15-16-54(24,21-56)29(57)18-53(23,52)8/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)/t22-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+,40-,41+,42+,43-,45+,46-,47-,48+,51-,52+,53+,54+/m0/s1 |
InChI Key | LDPKDIVFHXKSCE-PCVCHNHVSA-N |
Popularity | 2 references in papers |
Molecular Formula | C54H88O23 |
Molecular Weight | 1105.30 g/mol |
Exact Mass | 1104.57163905 g/mol |
Topological Polar Surface Area (TPSA) | 374.00 Ų |
XlogP | 0.20 |
Primulasaure |
9L8V879R7J |
UNII-9L8V879R7J |
NSC 409073 |
NSC-409073 |
BRN 0078553 |
53078-36-7 |
4-18-00-05150 (Beilstein Handbook Reference) |
Primulasaure [German] |
DTXSID101317780 |
There are more than 10 synonyms. If you wish to see them all click here. |
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 | 97.41% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.90% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.74% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.65% | 97.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.28% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.68% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.89% | 99.17% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.38% | 96.61% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.27% | 95.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 83.98% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.28% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 83.06% | 98.95% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.83% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.38% | 96.21% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.12% | 97.25% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.18% | 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.
Primula elatior |
PubChem | 90474507 |
LOTUS | LTS0227762 |
wikiData | Q27272697 |