Prejadomycin 2-carboxylate
| Internal ID | 19823ba5-513a-4263-b209-0483262d8607 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 4a,7,8-trihydroxy-3-methyl-1,6-dioxo-5,12b-dihydro-4H-benzo[a]anthracene-2-carboxylic acid |
| SMILES (Canonical) | CC1=C(C(=O)C2C3=C(C(=O)CC2(C1)O)C(=C4C(=C3)C=CC=C4O)O)C(=O)O |
| SMILES (Isomeric) | CC1=C(C(=O)C2C3=C(C(=O)CC2(C1)O)C(=C4C(=C3)C=CC=C4O)O)C(=O)O |
| InChI | InChI=1S/C20H16O7/c1-8-6-20(27)7-12(22)15-10(16(20)18(24)13(8)19(25)26)5-9-3-2-4-11(21)14(9)17(15)23/h2-5,16,21,23,27H,6-7H2,1H3,(H,25,26) |
| InChI Key | HZZQUBYOXIKCPW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H16O7 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 4a,7,8-trihydroxy-3-methyl-1,6-dioxo-5,12b-dihydro-4H-benzo[a]anthracene-2-carboxylic acid |
| 4a,7,8-trihydroxy-3-methyl-1,6-dioxo-5,12b-dihydro-4H-benzo(a)anthracene-2-carboxylic acid |
| RefChem:175860 |
| Prejadomycin 2-carboxylic acid |
| 4a,7,8-Trihydroxy-3-methyl-1,6-dioxo-1,4,4a,5,6,12b-hexahydrotetraphene-2-carboxylate |
| SCHEMBL12391557 |
| CHEBI:197719 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | - | 0.5299 | 52.99% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7161 | 71.61% |
| OATP2B1 inhibitior | - | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.8842 | 88.42% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.8575 | 85.75% |
| P-glycoprotein inhibitior | - | 0.8978 | 89.78% |
| P-glycoprotein substrate | - | 0.7264 | 72.64% |
| CYP3A4 substrate | + | 0.6146 | 61.46% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8963 | 89.63% |
| CYP3A4 inhibition | - | 0.7995 | 79.95% |
| CYP2C9 inhibition | - | 0.5383 | 53.83% |
| CYP2C19 inhibition | - | 0.7886 | 78.86% |
| CYP2D6 inhibition | - | 0.8756 | 87.56% |
| CYP1A2 inhibition | - | 0.6568 | 65.68% |
| CYP2C8 inhibition | - | 0.5904 | 59.04% |
| CYP inhibitory promiscuity | - | 0.7056 | 70.56% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9311 | 93.11% |
| Carcinogenicity (trinary) | Non-required | 0.4655 | 46.55% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.8570 | 85.70% |
| Skin irritation | - | 0.6010 | 60.10% |
| Skin corrosion | - | 0.8973 | 89.73% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5863 | 58.63% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6291 | 62.91% |
| skin sensitisation | - | 0.6365 | 63.65% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.3694 | 36.94% |
| Estrogen receptor binding | + | 0.8440 | 84.40% |
| Androgen receptor binding | + | 0.7116 | 71.16% |
| Thyroid receptor binding | - | 0.6603 | 66.03% |
| Glucocorticoid receptor binding | + | 0.7951 | 79.51% |
| Aromatase binding | + | 0.5493 | 54.93% |
| PPAR gamma | + | 0.8182 | 81.82% |
| Honey bee toxicity | - | 0.9362 | 93.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.12% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.46% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.63% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.01% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.72% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.56% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.23% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.42% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.42% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.19% | 94.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.92% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.33% | 93.56% |
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 | 58404577 |
| LOTUS | LTS0114220 |
| wikiData | Q75053421 |