2,6-Dichloro-1-[5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methylchromeno[2,3-b]pyrrol-4-one
| Internal ID | c8f1623a-f3c2-423f-9542-33cf34013844 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2,6-dichloro-1-[5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methylchromeno[2,3-b]pyrrol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19Cl2NO7/c1-7-3-10(21)15(26)13-14(25)9-5-12(22)23(20(9)30-18(7)13)11-4-8(6-24)19(29-2)17(28)16(11)27/h3-5,11,16-17,19,24,26-28H,6H2,1-2H3 |
| InChI Key | JPPZZIRKTBZEAJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H19Cl2NO7 |
| Molecular Weight | 456.30 g/mol |
| Exact Mass | 455.0538573 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2,6-Dichloro-1-[5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methylchromeno[2,3-b]pyrrol-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/f9c96660-8116-11ee-b60b-d7adcf6e5cd2.jpg "2D Structure of 2,6-Dichloro-1-[5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methylchromeno[2,3-b]pyrrol-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8569 | 85.69% |
| Caco-2 | - | 0.7651 | 76.51% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4303 | 43.03% |
| OATP2B1 inhibitior | + | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.8304 | 83.04% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7563 | 75.63% |
| P-glycoprotein inhibitior | - | 0.7031 | 70.31% |
| P-glycoprotein substrate | - | 0.5659 | 56.59% |
| CYP3A4 substrate | + | 0.6673 | 66.73% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.7710 | 77.10% |
| CYP2C9 inhibition | - | 0.6407 | 64.07% |
| CYP2C19 inhibition | - | 0.6569 | 65.69% |
| CYP2D6 inhibition | - | 0.8363 | 83.63% |
| CYP1A2 inhibition | - | 0.6070 | 60.70% |
| CYP2C8 inhibition | + | 0.5480 | 54.80% |
| CYP inhibitory promiscuity | + | 0.5404 | 54.04% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7938 | 79.38% |
| Carcinogenicity (trinary) | Non-required | 0.4513 | 45.13% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9853 | 98.53% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.5218 | 52.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4705 | 47.05% |
| Micronuclear | + | 0.7774 | 77.74% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6775 | 67.75% |
| Acute Oral Toxicity (c) | III | 0.5798 | 57.98% |
| Estrogen receptor binding | + | 0.8562 | 85.62% |
| Androgen receptor binding | + | 0.6134 | 61.34% |
| Thyroid receptor binding | + | 0.6108 | 61.08% |
| Glucocorticoid receptor binding | + | 0.8386 | 83.86% |
| Aromatase binding | + | 0.7872 | 78.72% |
| PPAR gamma | + | 0.7852 | 78.52% |
| Honey bee toxicity | - | 0.7392 | 73.92% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9139 | 91.39% |
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 | 98.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.85% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.58% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.90% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.86% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.21% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.60% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.02% | 86.92% |
| CHEMBL204 | P00734 | Thrombin | 85.75% | 96.01% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.42% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.70% | 93.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.50% | 96.09% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 81.46% | 91.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.41% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.40% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10004188 |
| LOTUS | LTS0031244 |
| wikiData | Q104169764 |