Formicamycin K
| Internal ID | 3077b100-f02e-4a7d-b078-7bf41ff73967 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (5aR,11aR)-1-bromo-3,10-dichloro-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/C30H27BrCl2O8/c1-11-7-12(39-4)8-15(40-5)18(11)13-9-16(41-6)23(32)14-10-17-29(2,3)21-20(25(34)24(33)26(35)22(21)31)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 | VBPSRGCJSHVRCC-BJLXPSRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H27BrCl2O8 |
| Molecular Weight | 666.30 g/mol |
| Exact Mass | 664.02664 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.43 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.6843 | 68.43% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7081 | 70.81% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | + | 0.8405 | 84.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9493 | 94.93% |
| P-glycoprotein inhibitior | + | 0.6317 | 63.17% |
| P-glycoprotein substrate | - | 0.5494 | 54.94% |
| CYP3A4 substrate | + | 0.6977 | 69.77% |
| CYP2C9 substrate | - | 0.7945 | 79.45% |
| CYP2D6 substrate | - | 0.8175 | 81.75% |
| CYP3A4 inhibition | - | 0.7580 | 75.80% |
| CYP2C9 inhibition | - | 0.5962 | 59.62% |
| CYP2C19 inhibition | - | 0.6726 | 67.26% |
| CYP2D6 inhibition | - | 0.8637 | 86.37% |
| CYP1A2 inhibition | - | 0.7104 | 71.04% |
| CYP2C8 inhibition | + | 0.7790 | 77.90% |
| CYP inhibitory promiscuity | - | 0.5921 | 59.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8091 | 80.91% |
| Carcinogenicity (trinary) | Danger | 0.4160 | 41.60% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8717 | 87.17% |
| Skin irritation | - | 0.7386 | 73.86% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7921 | 79.21% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8366 | 83.66% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6989 | 69.89% |
| Acute Oral Toxicity (c) | III | 0.6482 | 64.82% |
| Estrogen receptor binding | + | 0.8458 | 84.58% |
| Androgen receptor binding | + | 0.6790 | 67.90% |
| Thyroid receptor binding | + | 0.6957 | 69.57% |
| Glucocorticoid receptor binding | + | 0.7848 | 78.48% |
| Aromatase binding | + | 0.7240 | 72.40% |
| PPAR gamma | + | 0.7378 | 73.78% |
| Honey bee toxicity | - | 0.7965 | 79.65% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 99.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.25% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.42% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.56% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.43% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 90.54% | 91.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.50% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.26% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.32% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.18% | 93.31% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.11% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.08% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.90% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.59% | 91.07% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.79% | 95.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.73% | 96.09% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 83.93% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.26% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.19% | 96.77% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.63% | 85.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.27% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.61% | 97.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.20% | 90.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.83% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.39% | 93.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.32% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684591 |
| LOTUS | LTS0191688 |
| wikiData | Q105283413 |