Cacibiocin B
| Internal ID | 03f76124-a41f-4196-85b9-aaf9d66a2ebb |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 5-[(6,8-dichloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]-1H-pyrrole-2-carboxylic acid |
| SMILES (Canonical) | C1=C(NC(=C1)C(=O)O)C(=O)NC2=C(C3=CC(=C(C(=C3OC2=O)Cl)O)Cl)O |
| SMILES (Isomeric) | C1=C(NC(=C1)C(=O)O)C(=O)NC2=C(C3=CC(=C(C(=C3OC2=O)Cl)O)Cl)O |
| InChI | InChI=1S/C15H8Cl2N2O7/c16-5-3-4-10(20)9(15(25)26-12(4)8(17)11(5)21)19-13(22)6-1-2-7(18-6)14(23)24/h1-3,18,20-21H,(H,19,22)(H,23,24) |
| InChI Key | XKCFYLTVOFQSHE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H8Cl2N2O7 |
| Molecular Weight | 399.10 g/mol |
| Exact Mass | 397.9708560 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| 5-((6,8-Dichloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl)-1H-pyrrole-2-carboxylate |
| 5-[(6,8-Dichloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]-1H-pyrrole-2-carboxylate |
| RefChem:122535 |
| CHEBI:156552 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9151 | 91.51% |
| Caco-2 | - | 0.8649 | 86.49% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3942 | 39.42% |
| OATP2B1 inhibitior | - | 0.7005 | 70.05% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5267 | 52.67% |
| P-glycoprotein inhibitior | - | 0.8669 | 86.69% |
| P-glycoprotein substrate | - | 0.7844 | 78.44% |
| CYP3A4 substrate | + | 0.5714 | 57.14% |
| CYP2C9 substrate | - | 0.5949 | 59.49% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.9105 | 91.05% |
| CYP2C9 inhibition | - | 0.8406 | 84.06% |
| CYP2C19 inhibition | - | 0.8837 | 88.37% |
| CYP2D6 inhibition | - | 0.8797 | 87.97% |
| CYP1A2 inhibition | + | 0.5180 | 51.80% |
| CYP2C8 inhibition | - | 0.5937 | 59.37% |
| CYP inhibitory promiscuity | - | 0.8451 | 84.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7157 | 71.57% |
| Carcinogenicity (trinary) | Non-required | 0.5334 | 53.34% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9277 | 92.77% |
| Skin irritation | - | 0.8268 | 82.68% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7995 | 79.95% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8822 | 88.22% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4806 | 48.06% |
| Acute Oral Toxicity (c) | III | 0.5604 | 56.04% |
| Estrogen receptor binding | + | 0.6884 | 68.84% |
| Androgen receptor binding | + | 0.7290 | 72.90% |
| Thyroid receptor binding | - | 0.5115 | 51.15% |
| Glucocorticoid receptor binding | + | 0.8108 | 81.08% |
| Aromatase binding | - | 0.4851 | 48.51% |
| PPAR gamma | + | 0.8392 | 83.92% |
| Honey bee toxicity | - | 0.9298 | 92.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9304 | 93.04% |
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 | 98.88% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.23% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.69% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.09% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.78% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.00% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.17% | 83.57% |
| CHEMBL3194 | P02766 | Transthyretin | 89.99% | 90.71% |
| CHEMBL2568 | P06737 | Liver glycogen phosphorylase | 85.44% | 96.92% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.89% | 92.29% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.51% | 96.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.95% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.98% | 94.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.40% | 87.67% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.24% | 96.00% |
| CHEMBL4531 | P17931 | Galectin-3 | 80.13% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.01% | 89.00% |
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 | 139584183 |
| LOTUS | LTS0056918 |
| wikiData | Q77280601 |