(2alpha,3beta)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid
| Internal ID | e7794caf-3050-4352-be81-d9ca3b6c8b07 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-(3,4-dihydroxybenzoyl)oxy-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)OC(=O)C6=CC(=C(C=C6)O)O)C)C)C(=O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)C6=CC(=C(C=C6)O)O)C)C)C(=O)O |
| InChI | InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)/t22-,23+,26+,27-,28+,29+,30-,34-,35+,36+,37-/m0/s1 |
| InChI Key | MKDOBXUKRMFQNI-JFJOLGLVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H52O7 |
| Molecular Weight | 608.80 g/mol |
| Exact Mass | 608.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 8.80 |
| DTXSID901149692 |
| (2alpha,3beta)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid |
| 182682-95-7 |
![2D Structure of (2alpha,3beta)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2alpha3beta-2-34-dihydroxybenzoyloxy-3-hydroxylup-2029-en-28-oic-acid.jpg "2D Structure of (2alpha,3beta)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.04% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.83% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.97% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.82% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.23% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.88% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.30% | 97.79% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.97% | 94.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.06% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 84.84% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.19% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.10% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.65% | 90.71% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.19% | 92.67% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.83% | 97.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.81% | 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.
| Ziziphus jujuba |
| PubChem | 102247122 |
| LOTUS | LTS0269150 |
| wikiData | Q105165837 |