Monascuspurpurone
| Internal ID | 35f8ca7a-be50-489f-a801-698b3d1bd4f3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione |
| SMILES (Canonical) | CCCCCC(=O)C1C2CC(=C(C(=O)C2(OC1=O)C)C)CC(=O)CCC |
| SMILES (Isomeric) | CCCCCC(=O)[C@@H]1[C@H]2CC(=C(C(=O)[C@@]2(OC1=O)C)C)CC(=O)CCC |
| InChI | InChI=1S/C21H30O5/c1-5-7-8-10-17(23)18-16-12-14(11-15(22)9-6-2)13(3)19(24)21(16,4)26-20(18)25/h16,18H,5-12H2,1-4H3/t16-,18+,21-/m1/s1 |
| InChI Key | OAXAUYWDGCZYAX-PLMTUMEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 3.00 |
| RefChem:159472 |
| CHEBI:198935 |
| (3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzouran-2,7-dione |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 94.66% | 89.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.09% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.21% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.96% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.52% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.16% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.71% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.69% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.14% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.92% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.29% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.91% | 89.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.77% | 94.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.50% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.36% | 100.00% |
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.
| Diospyros kaki |
| PubChem | 54576971 |
| LOTUS | LTS0172886 |
| wikiData | Q104964971 |