Cacibiocin A
| Internal ID | aecbc024-b794-4ae7-80a9-0e0d8c7bfbb3 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 5-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]-1H-pyrrole-2-carboxylic acid |
| SMILES (Canonical) | C1=CC2=C(C=C1O)OC(=O)C(=C2O)NC(=O)C3=CC=C(N3)C(=O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1O)OC(=O)C(=C2O)NC(=O)C3=CC=C(N3)C(=O)O |
| InChI | InChI=1S/C15H10N2O7/c18-6-1-2-7-10(5-6)24-15(23)11(12(7)19)17-13(20)8-3-4-9(16-8)14(21)22/h1-5,16,18-19H,(H,17,20)(H,21,22) |
| InChI Key | CQPVSTSBYGSXSS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H10N2O7 |
| Molecular Weight | 330.25 g/mol |
| Exact Mass | 330.04880066 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEBI:156551 |
| 5-((4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)carbamoyl)-1H-pyrrole-2-carboxylate |
| 5-((4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)carbamoyl)-1H-pyrrole-2-carboxylic acid |
| 5-((4,7-Dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl)-1H-pyrrole-2-carboxylate |
| 5-((4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl)-1H-pyrrole-2-carboxylic acid |
| 5-[(4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)carbamoyl]-1H-pyrrole-2-carboxylate |
| 5-[(4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)carbamoyl]-1H-pyrrole-2-carboxylic acid |
| 5-[(4,7-Dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]-1H-pyrrole-2-carboxylate |
| 5-[(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]-1H-pyrrole-2-carboxylic acid |
| RefChem:122534 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8302 | 83.02% |
| Caco-2 | - | 0.7822 | 78.22% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4724 | 47.24% |
| OATP2B1 inhibitior | - | 0.5601 | 56.01% |
| OATP1B1 inhibitior | + | 0.8517 | 85.17% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.8209 | 82.09% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7673 | 76.73% |
| P-glycoprotein inhibitior | - | 0.8986 | 89.86% |
| P-glycoprotein substrate | - | 0.6105 | 61.05% |
| CYP3A4 substrate | + | 0.5075 | 50.75% |
| CYP2C9 substrate | - | 0.5820 | 58.20% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.9240 | 92.40% |
| CYP2C9 inhibition | - | 0.6849 | 68.49% |
| CYP2C19 inhibition | - | 0.8860 | 88.60% |
| CYP2D6 inhibition | - | 0.8349 | 83.49% |
| CYP1A2 inhibition | + | 0.6309 | 63.09% |
| CYP2C8 inhibition | - | 0.6249 | 62.49% |
| CYP inhibitory promiscuity | - | 0.9025 | 90.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6904 | 69.04% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9064 | 90.64% |
| Skin irritation | - | 0.8248 | 82.48% |
| Skin corrosion | - | 0.9694 | 96.94% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8742 | 87.42% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6659 | 66.59% |
| skin sensitisation | - | 0.8995 | 89.95% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6611 | 66.11% |
| Acute Oral Toxicity (c) | III | 0.4816 | 48.16% |
| Estrogen receptor binding | + | 0.7316 | 73.16% |
| Androgen receptor binding | + | 0.8585 | 85.85% |
| Thyroid receptor binding | - | 0.6305 | 63.05% |
| Glucocorticoid receptor binding | + | 0.8662 | 86.62% |
| Aromatase binding | + | 0.6195 | 61.95% |
| PPAR gamma | + | 0.6916 | 69.16% |
| Honey bee toxicity | - | 0.9350 | 93.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8118 | 81.18% |
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 | 98.23% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 96.14% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.94% | 94.45% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 90.71% | 93.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.97% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.94% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.05% | 90.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.78% | 81.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.23% | 94.42% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.04% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.36% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.63% | 98.75% |
| CHEMBL4531 | P17931 | Galectin-3 | 84.00% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.22% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.00% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76900309 |
| LOTUS | LTS0144063 |
| wikiData | Q103817952 |