Formicamycin G
| Internal ID | aadde154-3301-4dd4-b7b4-002039acc9aa |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (5aR,11aR)-1,3,10-trichloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H27Cl3O8/c1-11-7-12(39-4)8-15(40-5)18(11)13-9-16(41-6)22(31)14-10-17-29(2,3)21-20(25(34)24(33)26(35)23(21)32)28(37)30(17,38)27(36)19(13)14/h7-9,17,34-35,38H,10H2,1-6H3/t17-,30-/m1/s1 |
| InChI Key | XKPCUXOZLGRCDH-BJLXPSRBSA-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 |
| CHEMBL4645206 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.6355 | 63.55% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.8207 | 82.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9551 | 95.51% |
| P-glycoprotein inhibitior | + | 0.6559 | 65.59% |
| P-glycoprotein substrate | - | 0.5802 | 58.02% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| 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 | + | 0.7232 | 72.32% |
| CYP inhibitory promiscuity | - | 0.6492 | 64.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8280 | 82.80% |
| Carcinogenicity (trinary) | Non-required | 0.4682 | 46.82% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8802 | 88.02% |
| Skin irritation | - | 0.7276 | 72.76% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7591 | 75.91% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8401 | 84.01% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6150 | 61.50% |
| Acute Oral Toxicity (c) | III | 0.6209 | 62.09% |
| Estrogen receptor binding | + | 0.8455 | 84.55% |
| Androgen receptor binding | + | 0.6735 | 67.35% |
| Thyroid receptor binding | + | 0.7396 | 73.96% |
| Glucocorticoid receptor binding | + | 0.8268 | 82.68% |
| Aromatase binding | + | 0.7249 | 72.49% |
| PPAR gamma | + | 0.7523 | 75.23% |
| Honey bee toxicity | - | 0.8365 | 83.65% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 99.11% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.25% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.25% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.22% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 90.54% | 91.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.26% | 94.45% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.85% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.48% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.98% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.80% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.11% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.05% | 92.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.55% | 93.31% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.74% | 90.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.55% | 95.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.20% | 98.75% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 84.13% | 97.50% |
| CHEMBL2337 | P48067 | Glycine transporter 1 | 84.01% | 95.45% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 83.79% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.31% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.14% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.15% | 92.68% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.08% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.56% | 91.19% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.21% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684587 |
| LOTUS | LTS0060104 |
| wikiData | Q105329639 |