2,8-Dichloro-1-[5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-6-methylchromeno[2,3-b]pyrrol-4-one
| Internal ID | 6feea513-6a2e-4841-af7a-88929f38ca83 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2,8-dichloro-1-[5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-6-methylchromeno[2,3-b]pyrrol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19Cl2NO7/c1-7-3-10(21)19-13(14(7)25)15(26)9-5-12(22)23(20(9)30-19)11-4-8(6-24)18(29-2)17(28)16(11)27/h3-5,11,16-18,24-25,27-28H,6H2,1-2H3 |
| InChI Key | MPBNDUAEVIPFQP-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 2,8-Dichloro-1-[5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-6-methylchromeno[2,3-b]pyrrol-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1e376b40-854e-11ee-860f-53b91ef5b9d6.jpg "2D Structure of 2,8-Dichloro-1-[5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-6-methylchromeno[2,3-b]pyrrol-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8569 | 85.69% |
| Caco-2 | - | 0.7753 | 77.53% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4303 | 43.03% |
| OATP2B1 inhibitior | + | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.8301 | 83.01% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6803 | 68.03% |
| P-glycoprotein inhibitior | - | 0.6962 | 69.62% |
| P-glycoprotein substrate | - | 0.5909 | 59.09% |
| CYP3A4 substrate | + | 0.6687 | 66.87% |
| 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 | + | 0.5733 | 57.33% |
| 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 | - | 0.9764 | 97.64% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.5018 | 50.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7442 | 74.42% |
| Micronuclear | + | 0.7774 | 77.74% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6441 | 64.41% |
| Acute Oral Toxicity (c) | III | 0.5798 | 57.98% |
| Estrogen receptor binding | + | 0.7779 | 77.79% |
| Androgen receptor binding | + | 0.6321 | 63.21% |
| Thyroid receptor binding | + | 0.5191 | 51.91% |
| Glucocorticoid receptor binding | + | 0.7860 | 78.60% |
| Aromatase binding | + | 0.7769 | 77.69% |
| PPAR gamma | + | 0.7803 | 78.03% |
| Honey bee toxicity | - | 0.7521 | 75.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 97.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.85% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.10% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.57% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.26% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.03% | 89.00% |
| CHEMBL204 | P00734 | Thrombin | 86.21% | 96.01% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.31% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.83% | 93.65% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.41% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.39% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.95% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.41% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10095553 |
| LOTUS | LTS0056001 |
| wikiData | Q104171933 |