Formicamycin E
| Internal ID | 8a86e660-f780-4558-b431-76a1538d7ba6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives > Chlorinated biphenyls > Polychlorinated biphenyls |
| IUPAC Name | (5aR,11aR)-1,10-dichloro-7-(3-chloro-4,6-dimethoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H27Cl3O8/c1-11-20(16(39-4)10-18(41-6)24(11)31)12-7-17(40-5)25(32)13-8-19-29(2,3)23-22(14(34)9-15(35)26(23)33)28(37)30(19,38)27(36)21(12)13/h7,9-10,19,34-35,38H,8H2,1-6H3/t19-,30-/m1/s1 |
| InChI Key | ITMXZWXSZNBZAO-HZAQMHFWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H27Cl3O8 |
| Molecular Weight | 621.90 g/mol |
| Exact Mass | 620.077151 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL4647076 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.6778 | 67.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8481 | 84.81% |
| OATP1B3 inhibitior | + | 0.8207 | 82.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9403 | 94.03% |
| P-glycoprotein inhibitior | + | 0.6620 | 66.20% |
| P-glycoprotein substrate | - | 0.5402 | 54.02% |
| CYP3A4 substrate | + | 0.6952 | 69.52% |
| CYP2C9 substrate | - | 0.7898 | 78.98% |
| CYP2D6 substrate | - | 0.8146 | 81.46% |
| CYP3A4 inhibition | - | 0.8050 | 80.50% |
| CYP2C9 inhibition | - | 0.6531 | 65.31% |
| CYP2C19 inhibition | - | 0.6815 | 68.15% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | - | 0.7125 | 71.25% |
| CYP2C8 inhibition | + | 0.6972 | 69.72% |
| CYP inhibitory promiscuity | - | 0.6492 | 64.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8280 | 82.80% |
| Carcinogenicity (trinary) | Non-required | 0.4682 | 46.82% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8891 | 88.91% |
| Skin irritation | - | 0.7276 | 72.76% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7055 | 70.55% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5157 | 51.57% |
| skin sensitisation | - | 0.8401 | 84.01% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5075 | 50.75% |
| Acute Oral Toxicity (c) | III | 0.6209 | 62.09% |
| Estrogen receptor binding | + | 0.8517 | 85.17% |
| Androgen receptor binding | + | 0.6731 | 67.31% |
| Thyroid receptor binding | + | 0.7258 | 72.58% |
| Glucocorticoid receptor binding | + | 0.7874 | 78.74% |
| Aromatase binding | + | 0.6725 | 67.25% |
| PPAR gamma | + | 0.7691 | 76.91% |
| Honey bee toxicity | - | 0.8080 | 80.80% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 | 98.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.01% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.95% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 92.07% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.38% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.18% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.02% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.65% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.69% | 95.89% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.52% | 91.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.73% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.53% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.88% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.62% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.40% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.40% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.88% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.52% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.02% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.14% | 91.19% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.89% | 89.67% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.45% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 97.14% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 80.72% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684585 |
| LOTUS | LTS0120117 |
| wikiData | Q105120146 |