2,6-Dichloro-5-hydroxy-8-methyl-1-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]chromeno[2,3-b]pyrrol-4-one
| Internal ID | 9c43d047-6777-4fcb-b0b8-ad8fe87f71ad |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2,6-dichloro-5-hydroxy-8-methyl-1-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]chromeno[2,3-b]pyrrol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H17Cl2NO7/c1-6-2-9(20)15(26)12-14(25)8-4-11(21)22(19(8)29-18(6)12)10-3-7(5-23)13(24)17(28)16(10)27/h2-4,10,13,16-17,23-24,26-28H,5H2,1H3 |
| InChI Key | QZDFKKWMBPFPOS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H17Cl2NO7 |
| Molecular Weight | 442.20 g/mol |
| Exact Mass | 441.0382073 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2,6-Dichloro-5-hydroxy-8-methyl-1-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]chromeno[2,3-b]pyrrol-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/pyralomicin-1c.jpg "2D Structure of 2,6-Dichloro-5-hydroxy-8-methyl-1-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]chromeno[2,3-b]pyrrol-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8839 | 88.39% |
| Caco-2 | - | 0.8527 | 85.27% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.3883 | 38.83% |
| OATP2B1 inhibitior | + | 0.5758 | 57.58% |
| OATP1B1 inhibitior | + | 0.8282 | 82.82% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8816 | 88.16% |
| BSEP inhibitior | + | 0.8189 | 81.89% |
| P-glycoprotein inhibitior | - | 0.8078 | 80.78% |
| P-glycoprotein substrate | - | 0.6133 | 61.33% |
| CYP3A4 substrate | + | 0.6388 | 63.88% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.9306 | 93.06% |
| CYP2C9 inhibition | - | 0.7464 | 74.64% |
| CYP2C19 inhibition | - | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.8587 | 85.87% |
| CYP1A2 inhibition | - | 0.5502 | 55.02% |
| CYP2C8 inhibition | + | 0.5093 | 50.93% |
| CYP inhibitory promiscuity | - | 0.5207 | 52.07% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7838 | 78.38% |
| Carcinogenicity (trinary) | Non-required | 0.4670 | 46.70% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9883 | 98.83% |
| Skin irritation | - | 0.7856 | 78.56% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.5118 | 51.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5157 | 51.57% |
| Micronuclear | + | 0.8774 | 87.74% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7426 | 74.26% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | + | 0.8241 | 82.41% |
| Androgen receptor binding | + | 0.6324 | 63.24% |
| Thyroid receptor binding | + | 0.5915 | 59.15% |
| Glucocorticoid receptor binding | + | 0.8803 | 88.03% |
| Aromatase binding | + | 0.7373 | 73.73% |
| PPAR gamma | + | 0.8187 | 81.87% |
| Honey bee toxicity | - | 0.8383 | 83.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9195 | 91.95% |
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 | 96.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.06% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.32% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.49% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.91% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.59% | 89.62% |
| CHEMBL204 | P00734 | Thrombin | 87.53% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.53% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.19% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.06% | 96.77% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.38% | 89.34% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.26% | 96.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.25% | 95.34% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.09% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10048965 |
| LOTUS | LTS0143298 |
| wikiData | Q104196375 |