Resomycin B
| Internal ID | 42f4577b-b8d0-422d-87aa-2005f1685462 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl 5,7-dihydroxy-2-methyl-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O6/c1-9-6-7-10-12(15(9)21(26)27-2)8-13-17(19(10)24)20(25)16-11(18(13)23)4-3-5-14(16)22/h3-5,8,22,24H,6-7H2,1-2H3 |
| InChI Key | VNRWFBMFEVWOID-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H16O6 |
| Molecular Weight | 364.30 g/mol |
| Exact Mass | 364.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| Methyl 5,7-dihydroxy-2-methyl-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate |
| RefChem:178934 |
| 680610-38-2 |
| CHEBI:208772 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.6166 | 61.66% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8265 | 82.65% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | - | 0.9127 | 91.27% |
| P-glycoprotein inhibitior | - | 0.7262 | 72.62% |
| P-glycoprotein substrate | - | 0.6604 | 66.04% |
| CYP3A4 substrate | + | 0.6334 | 63.34% |
| CYP2C9 substrate | - | 0.7883 | 78.83% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.8705 | 87.05% |
| CYP2C9 inhibition | + | 0.5666 | 56.66% |
| CYP2C19 inhibition | - | 0.5539 | 55.39% |
| CYP2D6 inhibition | - | 0.7259 | 72.59% |
| CYP1A2 inhibition | + | 0.9244 | 92.44% |
| CYP2C8 inhibition | + | 0.4704 | 47.04% |
| CYP inhibitory promiscuity | - | 0.5841 | 58.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8386 | 83.86% |
| Carcinogenicity (trinary) | Non-required | 0.6299 | 62.99% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.6872 | 68.72% |
| Skin irritation | - | 0.7225 | 72.25% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5496 | 54.96% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8092 | 80.92% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5540 | 55.40% |
| Acute Oral Toxicity (c) | II | 0.4468 | 44.68% |
| Estrogen receptor binding | + | 0.8106 | 81.06% |
| Androgen receptor binding | - | 0.5559 | 55.59% |
| Thyroid receptor binding | - | 0.6155 | 61.55% |
| Glucocorticoid receptor binding | + | 0.8147 | 81.47% |
| Aromatase binding | - | 0.5457 | 54.57% |
| PPAR gamma | + | 0.7256 | 72.56% |
| Honey bee toxicity | - | 0.9294 | 92.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6896 | 68.96% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.12% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.87% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.94% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.22% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.68% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.88% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.56% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.29% | 94.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 86.55% | 91.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.54% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.17% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.68% | 93.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.48% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.38% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.31% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.82% | 91.19% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.47% | 96.67% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.21% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.05% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.95% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.82% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10904575 |
| LOTUS | LTS0029046 |
| wikiData | Q104199639 |