Aspergilol A
| Internal ID | c5a34f18-1321-4a6c-abf0-5a5804a51ecf |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3,6,8-tetrahydroxy-2-[(1S)-1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]hexyl]anthracene-9,10-dione |
| SMILES (Canonical) | CCCCCC(C1=C(C=C(C=C1C)OC2=CC(=CC(=C2)O)C)O)C3=C(C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O |
| SMILES (Isomeric) | CCCCC[C@@H](C1=C(C=C(C=C1C)OC2=CC(=CC(=C2)O)C)O)C3=C(C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O |
| InChI | InChI=1S/C34H32O9/c1-4-5-6-7-22(28-17(3)10-21(14-26(28)38)43-20-9-16(2)8-18(35)11-20)29-27(39)15-24-31(33(29)41)34(42)30-23(32(24)40)12-19(36)13-25(30)37/h8-15,22,35-39,41H,4-7H2,1-3H3/t22-/m0/s1 |
| InChI Key | PBHGSIRHKIBKSJ-QFIPXVFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H32O9 |
| Molecular Weight | 584.60 g/mol |
| Exact Mass | 584.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
| 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 | 99.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 96.86% | 92.68% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.17% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.55% | 96.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.23% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.27% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.75% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.31% | 93.31% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.20% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.06% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.98% | 96.12% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.64% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.38% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.23% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 89.18% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.62% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.41% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.32% | 96.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.23% | 99.15% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.18% | 95.52% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.83% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.36% | 97.29% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 82.52% | 83.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.20% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.59% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.17% | 92.08% |
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.
| There are no matching plants. |
| PubChem | 132915662 |
| LOTUS | LTS0002659 |
| wikiData | Q77483231 |