Naphthacemycin A2
| Internal ID | 2c679141-85b0-4d1b-9e99-52204dc7b559 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 7-(3-chloro-4-hydroxy-2-methoxy-6-methylphenyl)-2,4,9-trihydroxy-12,12-dimethyltetracene-5,6,11-trione |
| SMILES (Canonical) | CC1=CC(=C(C(=C1C2=C3C(=CC(=C2)O)C(=O)C4=C(C3=O)C(=O)C5=C(C4(C)C)C=C(C=C5O)O)OC)Cl)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1C2=C3C(=CC(=C2)O)C(=O)C4=C(C3=O)C(=O)C5=C(C4(C)C)C=C(C=C5O)O)OC)Cl)O |
| InChI | InChI=1S/C28H21ClO8/c1-10-5-17(33)23(29)27(37-4)18(10)13-6-11(30)7-14-19(13)25(35)21-22(24(14)34)28(2,3)15-8-12(31)9-16(32)20(15)26(21)36/h5-9,30-33H,1-4H3 |
| InChI Key | WVMBTPKXMDHGQX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H21ClO8 |
| Molecular Weight | 520.90 g/mol |
| Exact Mass | 520.0924953 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 7-(3-chloro-4-hydroxy-2-methoxy-6-methylphenyl)-2,4,9-trihydroxy-12,12-dimethyltetracene-5,6,11-trione |
| RefChem:164569 |
| CHEBI:226151 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.6091 | 60.91% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8645 | 86.45% |
| OATP2B1 inhibitior | - | 0.7108 | 71.08% |
| OATP1B1 inhibitior | + | 0.8395 | 83.95% |
| OATP1B3 inhibitior | + | 0.8580 | 85.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9537 | 95.37% |
| P-glycoprotein inhibitior | - | 0.4570 | 45.70% |
| P-glycoprotein substrate | - | 0.7920 | 79.20% |
| CYP3A4 substrate | + | 0.6588 | 65.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8433 | 84.33% |
| 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 | + | 0.7117 | 71.17% |
| CYP inhibitory promiscuity | + | 0.8222 | 82.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8020 | 80.20% |
| Carcinogenicity (trinary) | Danger | 0.5152 | 51.52% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.7668 | 76.68% |
| Skin irritation | - | 0.7211 | 72.11% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4342 | 43.42% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7775 | 77.75% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6446 | 64.46% |
| Acute Oral Toxicity (c) | III | 0.5533 | 55.33% |
| Estrogen receptor binding | + | 0.8801 | 88.01% |
| Androgen receptor binding | + | 0.6361 | 63.61% |
| Thyroid receptor binding | + | 0.6572 | 65.72% |
| Glucocorticoid receptor binding | + | 0.7620 | 76.20% |
| Aromatase binding | + | 0.6595 | 65.95% |
| PPAR gamma | + | 0.8137 | 81.37% |
| Honey bee toxicity | - | 0.8601 | 86.01% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 | 98.80% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.89% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.67% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 94.45% | 96.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.69% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.51% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.30% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.66% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.34% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.88% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.82% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.44% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.51% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.18% | 93.40% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.91% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.59% | 91.07% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.54% | 91.00% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 83.10% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.40% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.06% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.75% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.42% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25206200 |
| LOTUS | LTS0107285 |
| wikiData | Q104200672 |