11-O-Demethylpradimicinone I
| Internal ID | ace7912c-ae8d-4317-b91f-b13c8ef374ed |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 2-[[(5S,6S)-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/t8?,22-,23-/m0/s1 |
| InChI Key | IJJFUQHXTUKIGS-KADLPKKJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H21NO11 |
| Molecular Weight | 535.50 g/mol |
| Exact Mass | 535.11146049 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 3 |
| C06776 |
| CHEBI:721 |
| 2-[[(5S,6S)-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid |
| Q27105341 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8469 | 84.69% |
| Caco-2 | - | 0.8739 | 87.39% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6785 | 67.85% |
| OATP2B1 inhibitior | + | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6207 | 62.07% |
| P-glycoprotein inhibitior | - | 0.5339 | 53.39% |
| P-glycoprotein substrate | - | 0.6100 | 61.00% |
| CYP3A4 substrate | + | 0.5824 | 58.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.9463 | 94.63% |
| CYP2C9 inhibition | - | 0.9433 | 94.33% |
| CYP2C19 inhibition | - | 0.9428 | 94.28% |
| CYP2D6 inhibition | - | 0.9212 | 92.12% |
| CYP1A2 inhibition | - | 0.6872 | 68.72% |
| CYP2C8 inhibition | - | 0.6201 | 62.01% |
| CYP inhibitory promiscuity | - | 0.9295 | 92.95% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9154 | 91.54% |
| Carcinogenicity (trinary) | Non-required | 0.6788 | 67.88% |
| Eye corrosion | - | 0.9970 | 99.70% |
| Eye irritation | - | 0.9004 | 90.04% |
| Skin irritation | - | 0.8450 | 84.50% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6456 | 64.56% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6086 | 60.86% |
| skin sensitisation | - | 0.9044 | 90.44% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7197 | 71.97% |
| Acute Oral Toxicity (c) | III | 0.7130 | 71.30% |
| Estrogen receptor binding | + | 0.5687 | 56.87% |
| Androgen receptor binding | - | 0.5509 | 55.09% |
| Thyroid receptor binding | - | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | - | 0.4838 | 48.38% |
| Aromatase binding | - | 0.6248 | 62.48% |
| PPAR gamma | + | 0.6540 | 65.40% |
| Honey bee toxicity | - | 0.8738 | 87.38% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9437 | 94.37% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 99.18% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.96% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.74% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.54% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.44% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.11% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.76% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.87% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.50% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.87% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.64% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.53% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.00% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.61% | 96.90% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 84.55% | 97.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.42% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.09% | 92.68% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.60% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.54% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.14% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 441170 |
| LOTUS | LTS0173502 |
| wikiData | Q27105341 |