Antibiotic UCF76 C
| Internal ID | e9c542f8-79e2-4ecf-8769-f2550592e4c3 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | 4-hydroxy-17-propyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3 |
| InChI Key | AVCPRTNVVRPELB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Antibiotic AM 3867I |
| UCF76 C |
| AM 3867I |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.7406 | 74.06% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7643 | 76.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8171 | 81.71% |
| P-glycoprotein inhibitior | - | 0.5327 | 53.27% |
| P-glycoprotein substrate | - | 0.6380 | 63.80% |
| CYP3A4 substrate | + | 0.5296 | 52.96% |
| CYP2C9 substrate | - | 0.7816 | 78.16% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.5636 | 56.36% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8247 | 82.47% |
| CYP1A2 inhibition | + | 0.6412 | 64.12% |
| CYP2C8 inhibition | - | 0.7505 | 75.05% |
| CYP inhibitory promiscuity | - | 0.6383 | 63.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4436 | 44.36% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.7390 | 73.90% |
| Skin irritation | - | 0.6994 | 69.94% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7431 | 74.31% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6666 | 66.66% |
| skin sensitisation | - | 0.6809 | 68.09% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6950 | 69.50% |
| Acute Oral Toxicity (c) | III | 0.3585 | 35.85% |
| Estrogen receptor binding | + | 0.5869 | 58.69% |
| Androgen receptor binding | + | 0.7353 | 73.53% |
| Thyroid receptor binding | - | 0.6080 | 60.80% |
| Glucocorticoid receptor binding | + | 0.6510 | 65.10% |
| Aromatase binding | - | 0.7106 | 71.06% |
| PPAR gamma | + | 0.6926 | 69.26% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4282 | P31749 | Serine/threonine-protein kinase AKT |
198 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.08% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.46% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.16% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.86% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.34% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.63% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.17% | 93.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.71% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.20% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.46% | 93.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.33% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.19% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13337184 |
| LOTUS | LTS0121025 |
| wikiData | Q103816458 |