Formicamycin F
| Internal ID | 7d476bc6-fdfa-48eb-8d46-81de73e15090 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives > Chlorinated biphenyls > Polychlorinated biphenyls |
| IUPAC Name | (5aR,11aR)-3,10-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) | CC1=C(C(=CC(=C1Cl)OC)OC)C2=CC(=C(C3=C2C(=O)C4(C(C3)C(C5=CC(=C(C(=C5C4=O)O)Cl)O)(C)C)O)Cl)OC |
| SMILES (Isomeric) | CC1=C(C(=CC(=C1Cl)OC)OC)C2=CC(=C(C3=C2C(=O)[C@@]4([C@H](C3)C(C5=CC(=C(C(=C5C4=O)O)Cl)O)(C)C)O)Cl)OC |
| InChI | InChI=1S/C30H27Cl3O8/c1-11-20(16(39-4)10-18(41-6)23(11)31)12-7-17(40-5)24(32)13-8-19-29(2,3)14-9-15(34)25(33)26(35)22(14)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 | UOFYXWHFYPFLPH-HZAQMHFWSA-N |
| Popularity | 1 reference 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 |
| CHEMBL4641739 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.6841 | 68.41% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8034 | 80.34% |
| OATP1B3 inhibitior | + | 0.8207 | 82.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9693 | 96.93% |
| P-glycoprotein inhibitior | + | 0.6683 | 66.83% |
| P-glycoprotein substrate | - | 0.5428 | 54.28% |
| CYP3A4 substrate | + | 0.6934 | 69.34% |
| 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 | + | 0.6631 | 66.31% |
| 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 | - | 0.8908 | 89.08% |
| Skin irritation | - | 0.7276 | 72.76% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6694 | 66.94% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | - | 0.8401 | 84.01% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6386 | 63.86% |
| Acute Oral Toxicity (c) | III | 0.6209 | 62.09% |
| Estrogen receptor binding | + | 0.8389 | 83.89% |
| Androgen receptor binding | + | 0.6843 | 68.43% |
| Thyroid receptor binding | + | 0.7319 | 73.19% |
| Glucocorticoid receptor binding | + | 0.7901 | 79.01% |
| Aromatase binding | + | 0.6931 | 69.31% |
| PPAR gamma | + | 0.7812 | 78.12% |
| Honey bee toxicity | - | 0.8028 | 80.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| 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 | 99.20% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.54% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.86% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.76% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.87% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 88.28% | 91.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.20% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.18% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.62% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.40% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.92% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.85% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.94% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.52% | 98.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.11% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.37% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.72% | 90.24% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.53% | 92.68% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.14% | 95.34% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.08% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684586 |
| LOTUS | LTS0151944 |
| wikiData | Q105276327 |