Pestalotiopsone A
| Internal ID | d57b4d5f-83ec-47ee-b720-56dc07f2b75c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl 2-(2-heptyl-7-hydroxy-4-oxochromen-5-yl)acetate |
| SMILES (Canonical) | CCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)OC |
| SMILES (Isomeric) | CCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)OC |
| InChI | InChI=1S/C19H24O5/c1-3-4-5-6-7-8-15-12-16(21)19-13(10-18(22)23-2)9-14(20)11-17(19)24-15/h9,11-12,20H,3-8,10H2,1-2H3 |
| InChI Key | PKXMVCSDLAZFFO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H24O5 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.30 |
| methyl 2-(2-heptyl-7-hydroxy-4-oxochromen-5-yl)acetate |
| RefChem:172038 |
| Methyl 2-(2-heptyl-7-hydroxy-4-oxo-4H-chromen-5-yl)acetic acid |
| 1139802-04-2 |
| CHEMBL549622 |
| CHEBI:216774 |
| 5-carbomethoxymethyl-2-heptyl-7-hydroxychromone |
| 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 | 99.40% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.84% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.11% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.21% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.01% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.01% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.76% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.17% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.44% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.21% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.93% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.06% | 92.62% |
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.
| Rhizophora mucronata |
| PubChem | 42638458 |
| LOTUS | LTS0044484 |
| wikiData | Q104194952 |