Naphthacemycin B4
| Internal ID | a2f87563-3122-4a48-bd7b-2bde076f90e4 |
| Taxonomy | Benzenoids > Naphthacenes |
| IUPAC Name | 10-chloro-2,4,6,9-tetrahydroxy-7-(4-hydroxy-2-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H23ClO7/c1-11-5-12(30)8-20(36-4)21(11)14-10-19(33)25(29)15-9-17-24(26(34)22(14)15)27(35)23-16(28(17,2)3)6-13(31)7-18(23)32/h5-10,30-34H,1-4H3 |
| InChI Key | IKQYPKWMBSNODQ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H23ClO7 |
| Molecular Weight | 506.90 g/mol |
| Exact Mass | 506.1132308 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| CHEMBL4647010 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.5873 | 58.73% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8159 | 81.59% |
| OATP2B1 inhibitior | - | 0.5674 | 56.74% |
| OATP1B1 inhibitior | + | 0.8020 | 80.20% |
| OATP1B3 inhibitior | + | 0.8581 | 85.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8784 | 87.84% |
| P-glycoprotein inhibitior | + | 0.5855 | 58.55% |
| P-glycoprotein substrate | - | 0.6689 | 66.89% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8229 | 82.29% |
| CYP3A4 inhibition | - | 0.6024 | 60.24% |
| CYP2C9 inhibition | + | 0.6029 | 60.29% |
| CYP2C19 inhibition | + | 0.5607 | 56.07% |
| CYP2D6 inhibition | - | 0.8520 | 85.20% |
| CYP1A2 inhibition | - | 0.5239 | 52.39% |
| CYP2C8 inhibition | + | 0.8190 | 81.90% |
| CYP inhibitory promiscuity | + | 0.7332 | 73.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7561 | 75.61% |
| Carcinogenicity (trinary) | Danger | 0.4561 | 45.61% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.6528 | 65.28% |
| Skin irritation | - | 0.7205 | 72.05% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | + | 0.5472 | 54.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7224 | 72.24% |
| Micronuclear | - | 0.5026 | 50.26% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8614 | 86.14% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6684 | 66.84% |
| Acute Oral Toxicity (c) | III | 0.5736 | 57.36% |
| Estrogen receptor binding | + | 0.9124 | 91.24% |
| Androgen receptor binding | + | 0.5980 | 59.80% |
| Thyroid receptor binding | + | 0.7224 | 72.24% |
| Glucocorticoid receptor binding | + | 0.8112 | 81.12% |
| Aromatase binding | + | 0.7504 | 75.04% |
| PPAR gamma | + | 0.8054 | 80.54% |
| Honey bee toxicity | - | 0.7424 | 74.24% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 99.50% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.75% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.25% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.37% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.10% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.75% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.34% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.30% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.21% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 86.33% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.96% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.82% | 96.12% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.78% | 96.21% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.40% | 95.52% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.30% | 91.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.09% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.71% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.15% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.95% | 99.23% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 82.86% | 94.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.56% | 93.31% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.09% | 95.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.96% | 92.94% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.93% | 92.68% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.91% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.68% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.42% | 96.00% |
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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| There are no matching plants. |
| PubChem | 25206531 |
| LOTUS | LTS0138770 |
| wikiData | Q104168884 |