11-O-Demethylpradinone II
| Internal ID | 66e3e289-d391-44e1-9339-c6dce4554298 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (5S,6S)-1,5,6,7,9,11,14-heptahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H16O11/c1-5-2-7-12(19(29)10(5)24(34)35)13-14(23(33)18(7)28)22(32)16-15(21(13)31)17(27)8-3-6(25)4-9(26)11(8)20(16)30/h2-4,18,23,25-26,28-29,31-33H,1H3,(H,34,35)/t18-,23-/m0/s1 |
| InChI Key | WPQNJCYILUYTQH-MBSDFSHPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H16O11 |
| Molecular Weight | 480.40 g/mol |
| Exact Mass | 480.06926132 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 1 |
| (5S,6S)-1,5,6,7,9,11,14-heptahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid |
| AC1L9AO9 |
| C06773 |
| CHEBI:724 |
| Q27105344 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9311 | 93.11% |
| Caco-2 | - | 0.8037 | 80.37% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7135 | 71.35% |
| OATP2B1 inhibitior | + | 0.7186 | 71.86% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4719 | 47.19% |
| P-glycoprotein inhibitior | - | 0.8412 | 84.12% |
| P-glycoprotein substrate | - | 0.7692 | 76.92% |
| CYP3A4 substrate | + | 0.5597 | 55.97% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.9091 | 90.91% |
| CYP2C9 inhibition | - | 0.7054 | 70.54% |
| CYP2C19 inhibition | - | 0.9783 | 97.83% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.6918 | 69.18% |
| CYP2C8 inhibition | + | 0.6161 | 61.61% |
| CYP inhibitory promiscuity | - | 0.9163 | 91.63% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8875 | 88.75% |
| Carcinogenicity (trinary) | Non-required | 0.6129 | 61.29% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.6835 | 68.35% |
| Skin irritation | + | 0.6333 | 63.33% |
| Skin corrosion | - | 0.7646 | 76.46% |
| Ames mutagenesis | + | 0.6594 | 65.94% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4062 | 40.62% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6685 | 66.85% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5884 | 58.84% |
| Acute Oral Toxicity (c) | III | 0.4922 | 49.22% |
| Estrogen receptor binding | + | 0.6583 | 65.83% |
| Androgen receptor binding | - | 0.6292 | 62.92% |
| Thyroid receptor binding | - | 0.6917 | 69.17% |
| Glucocorticoid receptor binding | + | 0.5670 | 56.70% |
| Aromatase binding | - | 0.6410 | 64.10% |
| PPAR gamma | - | 0.5172 | 51.72% |
| Honey bee toxicity | - | 0.8910 | 89.10% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 97.87% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.46% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.48% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.50% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 86.49% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.63% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.91% | 90.71% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.33% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.23% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.46% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.32% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.18% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.17% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.85% | 96.90% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.78% | 93.40% |
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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| PubChem | 441168 |
| LOTUS | LTS0171066 |
| wikiData | Q27105344 |