Naphthacemycin A7
| Internal ID | f6b239d2-a157-471f-b61c-1e6781339004 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 10-chloro-7-(3-chloro-4-hydroxy-2-methoxy-6-methylphenyl)-2,4-dihydroxy-9-methoxy-12,12-dimethyltetracene-5,6,11-trione |
| SMILES (Canonical) | CC1=CC(=C(C(=C1C2=CC(=C(C3=C2C(=O)C4=C(C3=O)C(C5=C(C4=O)C(=CC(=C5)O)O)(C)C)Cl)OC)OC)Cl)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1C2=CC(=C(C3=C2C(=O)C4=C(C3=O)C(C5=C(C4=O)C(=CC(=C5)O)O)(C)C)Cl)OC)OC)Cl)O |
| InChI | InChI=1S/C29H22Cl2O8/c1-10-6-15(34)23(30)28(39-5)17(10)12-9-16(38-4)24(31)20-18(12)25(35)21-22(27(20)37)29(2,3)13-7-11(32)8-14(33)19(13)26(21)36/h6-9,32-34H,1-5H3 |
| InChI Key | GZPJTENWNCKEFT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H22Cl2O8 |
| Molecular Weight | 569.40 g/mol |
| Exact Mass | 568.0691730 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.95 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 10-chloro-7-(3-chloro-4-hydroxy-2-methoxy-6-methylphenyl)-2,4-dihydroxy-9-methoxy-12,12-dimethyltetracene-5,6,11-trione |
| RefChem:164574 |
| CHEBI:226176 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.5905 | 59.05% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8645 | 86.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.8580 | 85.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9516 | 95.16% |
| P-glycoprotein inhibitior | + | 0.6560 | 65.60% |
| P-glycoprotein substrate | - | 0.7055 | 70.55% |
| CYP3A4 substrate | + | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.7535 | 75.35% |
| CYP2C9 inhibition | + | 0.7262 | 72.62% |
| CYP2C19 inhibition | + | 0.6069 | 60.69% |
| CYP2D6 inhibition | - | 0.8285 | 82.85% |
| CYP1A2 inhibition | - | 0.5487 | 54.87% |
| CYP2C8 inhibition | + | 0.7663 | 76.63% |
| CYP inhibitory promiscuity | + | 0.8222 | 82.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8020 | 80.20% |
| Carcinogenicity (trinary) | Danger | 0.5152 | 51.52% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.7945 | 79.45% |
| Skin irritation | - | 0.7211 | 72.11% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6474 | 64.74% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7775 | 77.75% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6688 | 66.88% |
| Acute Oral Toxicity (c) | III | 0.5533 | 55.33% |
| Estrogen receptor binding | + | 0.8664 | 86.64% |
| Androgen receptor binding | + | 0.6248 | 62.48% |
| Thyroid receptor binding | + | 0.6739 | 67.39% |
| Glucocorticoid receptor binding | + | 0.7570 | 75.70% |
| Aromatase binding | + | 0.6100 | 61.00% |
| PPAR gamma | + | 0.8021 | 80.21% |
| Honey bee toxicity | - | 0.8183 | 81.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.64% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.97% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.09% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.08% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 91.01% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.00% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.73% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.97% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.17% | 90.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.64% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.75% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.27% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.88% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.81% | 93.99% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.74% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.14% | 98.75% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.07% | 80.78% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.70% | 91.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.75% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.19% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.61% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.48% | 96.21% |
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| PubChem | 132571611 |
| LOTUS | LTS0065492 |
| wikiData | Q104167631 |