Mutactimycin E
| Internal ID | 1a91a13b-a75a-4bc6-b5eb-515ff8d584e1 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (8S,9R)-7-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32O12/c1-9-6-7-11-13(23(9)37-4)20(32)16-15(18(11)30)19(31)12-8-28(3,36)26(35)24(14(12)21(16)33)40-27-22(34)25(38-5)17(29)10(2)39-27/h6-7,10,17,22,24-27,29,31,33-36H,8H2,1-5H3/t10?,17?,22?,24?,25?,26-,27?,28+/m0/s1 |
| InChI Key | ZGGDWZSCMCJHBF-KCPMWTRJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H32O12 |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7049 | 70.49% |
| Caco-2 | - | 0.8251 | 82.51% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4012 | 40.12% |
| OATP2B1 inhibitior | - | 0.5887 | 58.87% |
| OATP1B1 inhibitior | + | 0.8704 | 87.04% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6096 | 60.96% |
| P-glycoprotein inhibitior | - | 0.4661 | 46.61% |
| P-glycoprotein substrate | + | 0.6533 | 65.33% |
| CYP3A4 substrate | + | 0.6832 | 68.32% |
| CYP2C9 substrate | - | 0.8431 | 84.31% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.8074 | 80.74% |
| CYP2C9 inhibition | - | 0.9786 | 97.86% |
| CYP2C19 inhibition | - | 0.9655 | 96.55% |
| CYP2D6 inhibition | - | 0.8837 | 88.37% |
| CYP1A2 inhibition | - | 0.5942 | 59.42% |
| CYP2C8 inhibition | - | 0.6247 | 62.47% |
| CYP inhibitory promiscuity | - | 0.9727 | 97.27% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5667 | 56.67% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9110 | 91.10% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7025 | 70.25% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9027 | 90.27% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7661 | 76.61% |
| Acute Oral Toxicity (c) | III | 0.4674 | 46.74% |
| Estrogen receptor binding | + | 0.8330 | 83.30% |
| Androgen receptor binding | + | 0.5809 | 58.09% |
| Thyroid receptor binding | + | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | + | 0.7485 | 74.85% |
| Aromatase binding | + | 0.7300 | 73.00% |
| PPAR gamma | + | 0.8066 | 80.66% |
| Honey bee toxicity | - | 0.7828 | 78.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9268 | 92.68% |
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 | 99.51% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.68% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.92% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.48% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.38% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.25% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.61% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.38% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.15% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.94% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.29% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.98% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.08% | 96.77% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.62% | 82.38% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.54% | 93.31% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.12% | 96.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.73% | 93.40% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.45% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.20% | 96.43% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.20% | 99.15% |
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 | 139583346 |
| LOTUS | LTS0092656 |
| wikiData | Q75059428 |