Naphthacemycin B1
| Internal ID | 3f1fd245-2b6a-423d-a2ab-b08e3cae7c4e |
| Taxonomy | Benzenoids > Naphthacenes |
| IUPAC Name | 7-(2,4-dihydroxy-6-methylphenyl)-2,4,6,9-tetrahydroxy-12,12-dimethyltetracen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H22O7/c1-11-4-13(28)9-19(31)21(11)16-7-14(29)5-12-6-17-24(25(33)22(12)16)26(34)23-18(27(17,2)3)8-15(30)10-20(23)32/h4-10,28-33H,1-3H3 |
| InChI Key | DLAKGGJLSUWFHF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H22O7 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| 7-(2,4-dihydroxy-6-methylphenyl)-2,4,6,9-tetrahydroxy-12,12-dimethyltetracen-5-one |
| RefChem:164577 |
| SCHEMBL29754103 |
| CHEBI:226125 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6277 | 62.77% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8585 | 85.85% |
| OATP2B1 inhibitior | + | 0.5799 | 57.99% |
| OATP1B1 inhibitior | + | 0.7787 | 77.87% |
| OATP1B3 inhibitior | - | 0.2403 | 24.03% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8695 | 86.95% |
| P-glycoprotein inhibitior | - | 0.5223 | 52.23% |
| P-glycoprotein substrate | - | 0.8427 | 84.27% |
| CYP3A4 substrate | + | 0.5833 | 58.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8323 | 83.23% |
| CYP3A4 inhibition | - | 0.5906 | 59.06% |
| CYP2C9 inhibition | + | 0.7865 | 78.65% |
| CYP2C19 inhibition | + | 0.5945 | 59.45% |
| CYP2D6 inhibition | - | 0.8497 | 84.97% |
| CYP1A2 inhibition | + | 0.9022 | 90.22% |
| CYP2C8 inhibition | + | 0.4708 | 47.08% |
| CYP inhibitory promiscuity | + | 0.6267 | 62.67% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.6204 | 62.04% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | + | 0.5720 | 57.20% |
| Skin irritation | - | 0.6933 | 69.33% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | + | 0.6272 | 62.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7330 | 73.30% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8308 | 83.08% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6755 | 67.55% |
| Acute Oral Toxicity (c) | III | 0.8416 | 84.16% |
| Estrogen receptor binding | + | 0.9349 | 93.49% |
| Androgen receptor binding | - | 0.5057 | 50.57% |
| Thyroid receptor binding | + | 0.6887 | 68.87% |
| Glucocorticoid receptor binding | + | 0.8068 | 80.68% |
| Aromatase binding | + | 0.7826 | 78.26% |
| PPAR gamma | + | 0.7595 | 75.95% |
| Honey bee toxicity | - | 0.8186 | 81.86% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 98.44% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.37% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.66% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.56% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.01% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.89% | 96.38% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.58% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.97% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.99% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.95% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.95% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.27% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.80% | 90.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.46% | 96.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.92% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.66% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.26% | 93.03% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.79% | 91.79% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.95% | 92.68% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.29% | 96.21% |
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 | 139589430 |
| LOTUS | LTS0032274 |
| wikiData | Q103818486 |