Leontopodic acid
| Internal ID | afda73a4-59c0-4737-9508-e3d18f8b805d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | (2S,3S,4S,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-[(3S)-3-hydroxybutanoyl]oxyhexanedioic acid |
| SMILES (Canonical) | CC(CC(=O)OC(C(C(C(C(=O)O)OC(=O)C=CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)C(=O)O)O |
| SMILES (Isomeric) | C[C@@H](CC(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)OC(=O)/C=C/C1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)C(=O)O)O |
| InChI | InChI=1S/C37H34O19/c1-18(38)14-31(48)56-35(37(51)52)33(54-29(46)12-6-20-3-9-23(40)26(43)16-20)32(53-28(45)11-5-19-2-8-22(39)25(42)15-19)34(36(49)50)55-30(47)13-7-21-4-10-24(41)27(44)17-21/h2-13,15-18,32-35,38-44H,14H2,1H3,(H,49,50)(H,51,52)/b11-5+,12-6+,13-7+/t18-,32-,33-,34-,35+/m0/s1 |
| InChI Key | FJCOTRVRFQSFDP-YVFVATBNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H34O19 |
| Molecular Weight | 782.70 g/mol |
| Exact Mass | 782.16942885 g/mol |
| Topological Polar Surface Area (TPSA) | 321.00 Ų |
| XlogP | 3.00 |
| (2S,3S,4S,5R)-2,3,4-Tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-[(3S)-3-hydroxybutanoyl]oxyhexanedioic 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 | 97.94% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.97% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.97% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.33% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.42% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.37% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.07% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.19% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.36% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 87.03% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.35% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.24% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.64% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.02% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.50% | 93.56% |
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.
| Filago congesta |
| PubChem | 11320277 |
| LOTUS | LTS0038942 |
| wikiData | Q104995986 |