Formicamycin J
| Internal ID | 4af8208f-c905-42f5-9d30-962d48c57333 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives > Chlorinated biphenyls > Polychlorinated biphenyls |
| IUPAC Name | (5aR,11aR)-1,3,10-trichloro-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=C(C4=O)C(=C(C(=C5Cl)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=C(C4=O)C(=C(C(=C5Cl)O)Cl)O)(C)C)O)Cl)OC |
| InChI | InChI=1S/C30H26Cl4O8/c1-10-17(13(40-4)9-15(42-6)21(10)31)11-7-14(41-5)22(32)12-8-16-29(2,3)20-19(25(35)24(34)26(36)23(20)33)28(38)30(16,39)27(37)18(11)12/h7,9,16,35-36,39H,8H2,1-6H3/t16-,30-/m1/s1 |
| InChI Key | TVYNBNZEEHEPOX-XHDOVSQSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H26Cl4O8 |
| Molecular Weight | 656.30 g/mol |
| Exact Mass | 656.035228 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.97 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.6950 | 69.50% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8232 | 82.32% |
| OATP1B3 inhibitior | + | 0.8207 | 82.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9558 | 95.58% |
| P-glycoprotein inhibitior | + | 0.6279 | 62.79% |
| P-glycoprotein substrate | - | 0.5747 | 57.47% |
| CYP3A4 substrate | + | 0.6936 | 69.36% |
| 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 | + | 0.7122 | 71.22% |
| 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 | - | 0.8880 | 88.80% |
| Skin irritation | - | 0.7276 | 72.76% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7056 | 70.56% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8401 | 84.01% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6373 | 63.73% |
| Acute Oral Toxicity (c) | III | 0.6209 | 62.09% |
| Estrogen receptor binding | + | 0.8280 | 82.80% |
| Androgen receptor binding | + | 0.6710 | 67.10% |
| Thyroid receptor binding | + | 0.7083 | 70.83% |
| Glucocorticoid receptor binding | + | 0.7673 | 76.73% |
| Aromatase binding | + | 0.7008 | 70.08% |
| PPAR gamma | + | 0.7562 | 75.62% |
| Honey bee toxicity | - | 0.8346 | 83.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 | 98.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.58% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 92.32% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.14% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.43% | 95.89% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 88.41% | 91.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.55% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.87% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.79% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.44% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.30% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.78% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.78% | 93.03% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 82.28% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.81% | 95.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.66% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.41% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.41% | 91.19% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.14% | 94.03% |
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 | 146684590 |
| LOTUS | LTS0121061 |
| wikiData | Q105265635 |