11-O-Demethylpradinone I
| Internal ID | dcf73804-5b01-4552-ab33-e514d812956b |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (5S,6S)-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/t20-,21-/m0/s1 |
| InChI Key | ROFMCMXCPNFONV-SFTDATJTSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C24H16O10 |
| Molecular Weight | 464.40 g/mol |
| Exact Mass | 464.07434670 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| 11-O-Demethylpradinone I |
| 132971-63-2 |
| (5S,6S)-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid |
| AC1Q6ORP |
| AC1L2K3V |
| CHEBI:723 |
| DTXSID80157884 |
| C06775 |
| Q27105343 |
| Benzo[a]naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-, (5S,6S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9311 | 93.11% |
| Caco-2 | - | 0.8485 | 84.85% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7135 | 71.35% |
| OATP2B1 inhibitior | + | 0.5845 | 58.45% |
| OATP1B1 inhibitior | + | 0.9121 | 91.21% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6481 | 64.81% |
| P-glycoprotein inhibitior | - | 0.8308 | 83.08% |
| P-glycoprotein substrate | - | 0.8576 | 85.76% |
| CYP3A4 substrate | + | 0.5337 | 53.37% |
| 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 | + | 0.5362 | 53.62% |
| 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 | - | 0.6662 | 66.62% |
| Skin irritation | + | 0.6333 | 63.33% |
| Skin corrosion | - | 0.7646 | 76.46% |
| Ames mutagenesis | + | 0.5130 | 51.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3598 | 35.98% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.6685 | 66.85% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4504 | 45.04% |
| Acute Oral Toxicity (c) | III | 0.4922 | 49.22% |
| Estrogen receptor binding | + | 0.6901 | 69.01% |
| Androgen receptor binding | - | 0.5942 | 59.42% |
| Thyroid receptor binding | - | 0.7101 | 71.01% |
| Glucocorticoid receptor binding | - | 0.5270 | 52.70% |
| Aromatase binding | - | 0.6899 | 68.99% |
| PPAR gamma | - | 0.4852 | 48.52% |
| Honey bee toxicity | - | 0.9165 | 91.65% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.71% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.07% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.43% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.62% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.10% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.29% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 88.35% | 90.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.60% | 92.68% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.43% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.34% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.41% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.80% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.74% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.26% | 93.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.77% | 93.40% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.23% | 96.90% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.06% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73574 |
| LOTUS | LTS0128892 |
| wikiData | Q27105343 |