Prejadomycin
| Internal ID | 683d28e2-af83-47dd-aa85-710aa20f44d0 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (4aR,12bR)-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione |
| SMILES (Canonical) | CC1=CC(=O)C2C3=C(C(=O)CC2(C1)O)C(=C4C(=C3)C=CC=C4O)O |
| SMILES (Isomeric) | CC1=CC(=O)[C@@H]2C3=C(C(=O)C[C@@]2(C1)O)C(=C4C(=C3)C=CC=C4O)O |
| InChI | InChI=1S/C19H16O5/c1-9-5-13(21)17-11-6-10-3-2-4-12(20)15(10)18(23)16(11)14(22)8-19(17,24)7-9/h2-6,17,20,23-24H,7-8H2,1H3/t17-,19+/m0/s1 |
| InChI Key | DAZPSZLIQWNPOM-PKOBYXMFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H16O5 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| RefChem:175859 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.6311 | 63.11% |
| Blood Brain Barrier | - | 0.6629 | 66.29% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6869 | 68.69% |
| OATP2B1 inhibitior | - | 0.7103 | 71.03% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.8046 | 80.46% |
| P-glycoprotein inhibitior | - | 0.8881 | 88.81% |
| P-glycoprotein substrate | - | 0.7209 | 72.09% |
| CYP3A4 substrate | + | 0.6408 | 64.08% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.5220 | 52.20% |
| CYP2C9 inhibition | + | 0.6109 | 61.09% |
| CYP2C19 inhibition | - | 0.5533 | 55.33% |
| CYP2D6 inhibition | - | 0.7617 | 76.17% |
| CYP1A2 inhibition | + | 0.6376 | 63.76% |
| CYP2C8 inhibition | + | 0.4711 | 47.11% |
| CYP inhibitory promiscuity | - | 0.5053 | 50.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.4768 | 47.68% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.6463 | 64.63% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6180 | 61.80% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.6451 | 64.51% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5111 | 51.11% |
| Acute Oral Toxicity (c) | III | 0.4947 | 49.47% |
| Estrogen receptor binding | + | 0.8289 | 82.89% |
| Androgen receptor binding | + | 0.7830 | 78.30% |
| Thyroid receptor binding | - | 0.5690 | 56.90% |
| Glucocorticoid receptor binding | + | 0.8753 | 87.53% |
| Aromatase binding | + | 0.5548 | 55.48% |
| PPAR gamma | + | 0.8381 | 83.81% |
| Honey bee toxicity | - | 0.9126 | 91.26% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 | 99.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.17% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.41% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.83% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.00% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.73% | 93.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.37% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.60% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.62% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.89% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.17% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.50% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.98% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.23% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.12% | 90.71% |
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.
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| There are no matching plants. |
| PubChem | 50986198 |
| LOTUS | LTS0219582 |
| wikiData | Q76620916 |