11-O-Demethyl-7-methoxypradinone II
| Internal ID | 327482f7-0129-4ce6-b4e2-11ccb1a79103 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (5S,6S)-1,5,6,9,11,14-hexahydroxy-7-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid |
| SMILES (Canonical) | CC1=CC2=C(C3=C(C(C2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)OC)C(=C1C(=O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C3=C([C@@H]([C@H]2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)OC)C(=C1C(=O)O)O |
| InChI | InChI=1S/C25H18O11/c1-6-3-8-13(20(30)11(6)25(34)35)14-16(23(33)19(8)29)24(36-2)17-15(22(14)32)18(28)9-4-7(26)5-10(27)12(9)21(17)31/h3-5,19,23,26-27,29-30,32-33H,1-2H3,(H,34,35)/t19-,23-/m0/s1 |
| InChI Key | KHCWAAXIQILFRK-CVDCTZTESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H18O11 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.08491139 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 2 |
| C06774 |
| CHEBI:720 |
| (5S,6S)-1,5,6,9,11,14-hexahydroxy-7-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid |
| Q27105340 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9186 | 91.86% |
| Caco-2 | - | 0.7786 | 77.86% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6832 | 68.32% |
| OATP2B1 inhibitior | + | 0.7192 | 71.92% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.8917 | 89.17% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7489 | 74.89% |
| P-glycoprotein inhibitior | - | 0.6701 | 67.01% |
| P-glycoprotein substrate | - | 0.7692 | 76.92% |
| CYP3A4 substrate | + | 0.6110 | 61.10% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.8669 | 86.69% |
| CYP2C9 inhibition | - | 0.8486 | 84.86% |
| CYP2C19 inhibition | - | 0.9592 | 95.92% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.5263 | 52.63% |
| CYP2C8 inhibition | + | 0.7402 | 74.02% |
| CYP inhibitory promiscuity | - | 0.8641 | 86.41% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8975 | 89.75% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.7302 | 73.02% |
| Skin irritation | - | 0.6280 | 62.80% |
| Skin corrosion | - | 0.9047 | 90.47% |
| Ames mutagenesis | + | 0.6350 | 63.50% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6760 | 67.60% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8719 | 87.19% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | II | 0.4357 | 43.57% |
| Estrogen receptor binding | + | 0.7773 | 77.73% |
| Androgen receptor binding | - | 0.5980 | 59.80% |
| Thyroid receptor binding | - | 0.6161 | 61.61% |
| Glucocorticoid receptor binding | + | 0.5834 | 58.34% |
| Aromatase binding | - | 0.6165 | 61.65% |
| PPAR gamma | + | 0.5383 | 53.83% |
| Honey bee toxicity | - | 0.8402 | 84.02% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 96.70% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.42% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.19% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.21% | 92.68% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.27% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.33% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 89.03% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.54% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.25% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.63% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.53% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.27% | 93.56% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.03% | 91.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.27% | 95.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.17% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.68% | 96.90% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.54% | 96.12% |
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compound!
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| PubChem | 441169 |
| LOTUS | LTS0018817 |
| wikiData | Q27105340 |