Formicamycin A
| Internal ID | c442c37c-d7e9-424d-b079-1d743ae5c1d2 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (5aR,11aR)-10-chloro-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/C30H29ClO8/c1-13-7-15(37-4)10-20(38-5)23(13)16-11-21(39-6)26(31)17-12-22-29(2,3)18-8-14(32)9-19(33)25(18)28(35)30(22,36)27(34)24(16)17/h7-11,22,32-33,36H,12H2,1-6H3/t22-,30-/m1/s1 |
| InChI Key | PYYNLZYNJIYAOW-YKGWIAGDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H29ClO8 |
| Molecular Weight | 553.00 g/mol |
| Exact Mass | 552.1550956 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (5aR,11aR)-10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione |
| RefChem:141250 |
| CHEMBL4647089 |
| CHEBI:219437 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.5451 | 54.51% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8521 | 85.21% |
| OATP1B3 inhibitior | + | 0.8207 | 82.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9250 | 92.50% |
| P-glycoprotein inhibitior | + | 0.7042 | 70.42% |
| P-glycoprotein substrate | - | 0.5616 | 56.16% |
| CYP3A4 substrate | + | 0.6909 | 69.09% |
| 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 | + | 0.7729 | 77.29% |
| 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 | - | 0.8626 | 86.26% |
| Skin irritation | - | 0.7276 | 72.76% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7162 | 71.62% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5032 | 50.32% |
| 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 | + | 0.5996 | 59.96% |
| Acute Oral Toxicity (c) | III | 0.6209 | 62.09% |
| Estrogen receptor binding | + | 0.8366 | 83.66% |
| Androgen receptor binding | + | 0.6904 | 69.04% |
| Thyroid receptor binding | + | 0.7436 | 74.36% |
| Glucocorticoid receptor binding | + | 0.8039 | 80.39% |
| Aromatase binding | + | 0.6976 | 69.76% |
| PPAR gamma | + | 0.7875 | 78.75% |
| Honey bee toxicity | - | 0.7600 | 76.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| 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 | 99.50% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.32% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.62% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.45% | 94.75% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.62% | 96.12% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.20% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.06% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.96% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.21% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.12% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.45% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.38% | 94.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.24% | 91.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.64% | 92.94% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.43% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.21% | 91.07% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.29% | 92.68% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.25% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.85% | 97.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.45% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.60% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.05% | 83.82% |
| CHEMBL3194 | P02766 | Transthyretin | 80.29% | 90.71% |
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 | 146684581 |
| LOTUS | LTS0118469 |
| wikiData | Q105216882 |