Microansamycin F
| Internal ID | 5e869eda-5841-4bc7-849f-1d07ff628a2f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | (8S,9R,10E)-3,8-dihydroxy-11,13-dimethyl-17-oxa-15-azatricyclo[7.6.2.05,16]heptadeca-1,3,5(16),10-tetraene-12,14-dione |
| SMILES (Canonical) | CC1C(=O)C(=CC2C(CCC3=C(O2)C(=CC(=C3)O)NC1=O)O)C |
| SMILES (Isomeric) | CC1C(=O)/C(=C/[C@@H]2[C@H](CCC3=C(O2)C(=CC(=C3)O)NC1=O)O)/C |
| InChI | InChI=1S/C17H19NO5/c1-8-5-14-13(20)4-3-10-6-11(19)7-12(16(10)23-14)18-17(22)9(2)15(8)21/h5-7,9,13-14,19-20H,3-4H2,1-2H3,(H,18,22)/b8-5+/t9?,13-,14+/m0/s1 |
| InChI Key | WSDCKSMAFSJOAH-ASRQIJNFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H19NO5 |
| Molecular Weight | 317.34 g/mol |
| Exact Mass | 317.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (8S,9R,10E)-3,8-dihydroxy-11,13-dimethyl-17-oxa-15-azatricyclo[7.6.2.05,16]heptadeca-1,3,5(16),10-tetraene-12,14-dione |
| (8S,9R,10E)-3,8-dihydroxy-11,13-dimethyl-17-oxa-15-azatricyclo(7.6.2.05,16)heptadeca-1,3,5(16),10-tetraene-12,14-dione |
| RefChem:158524 |
| CHEBI:216914 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9129 | 91.29% |
| Caco-2 | + | 0.5545 | 55.45% |
| Blood Brain Barrier | - | 0.6629 | 66.29% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4726 | 47.26% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8996 | 89.96% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9393 | 93.93% |
| BSEP inhibitior | - | 0.6364 | 63.64% |
| P-glycoprotein inhibitior | - | 0.8493 | 84.93% |
| P-glycoprotein substrate | - | 0.6628 | 66.28% |
| CYP3A4 substrate | + | 0.6253 | 62.53% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.9313 | 93.13% |
| CYP2C9 inhibition | - | 0.8201 | 82.01% |
| CYP2C19 inhibition | - | 0.7842 | 78.42% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.8186 | 81.86% |
| CYP2C8 inhibition | - | 0.6859 | 68.59% |
| CYP inhibitory promiscuity | - | 0.8874 | 88.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5815 | 58.15% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9821 | 98.21% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7868 | 78.68% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7781 | 77.81% |
| Acute Oral Toxicity (c) | III | 0.5995 | 59.95% |
| Estrogen receptor binding | + | 0.5950 | 59.50% |
| Androgen receptor binding | + | 0.6749 | 67.49% |
| Thyroid receptor binding | - | 0.5179 | 51.79% |
| Glucocorticoid receptor binding | + | 0.7506 | 75.06% |
| Aromatase binding | - | 0.6522 | 65.22% |
| PPAR gamma | + | 0.5228 | 52.28% |
| Honey bee toxicity | - | 0.8953 | 89.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5199 | 51.99% |
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 | 96.06% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.66% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.10% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.14% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.88% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.37% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.10% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.72% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.32% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.00% | 95.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.05% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.43% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591129 |
| LOTUS | LTS0188633 |
| wikiData | Q105311788 |