2-chloro-1,4,7-trihydroxy-3,9-dimethoxy-1-methyl-4H-benzo[c]chromen-6-one
| Internal ID | 2846201d-7cf3-42fa-892a-5cde7b0c26ec |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 2-chloro-1,4,7-trihydroxy-3,9-dimethoxy-1-methyl-4H-benzo[c]chromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H15ClO7/c1-16(21)10-7-4-6(22-2)5-8(18)9(7)15(20)24-12(10)11(19)13(23-3)14(16)17/h4-5,11,18-19,21H,1-3H3 |
| InChI Key | RRATUCVZOVTFHL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H15ClO7 |
| Molecular Weight | 354.74 g/mol |
| Exact Mass | 354.0506305 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-chloro-1,4,7-trihydroxy-3,9-dimethoxy-1-methyl-4H-benzo[c]chromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-chloro-147-trihydroxy-39-dimethoxy-1-methyl-4h-benzocchromen-6-one.jpg "2D Structure of 2-chloro-1,4,7-trihydroxy-3,9-dimethoxy-1-methyl-4H-benzo[c]chromen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.7544 | 75.44% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6037 | 60.37% |
| OATP2B1 inhibitior | - | 0.7081 | 70.81% |
| OATP1B1 inhibitior | + | 0.9052 | 90.52% |
| OATP1B3 inhibitior | + | 0.8875 | 88.75% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5248 | 52.48% |
| P-glycoprotein inhibitior | - | 0.6958 | 69.58% |
| P-glycoprotein substrate | - | 0.7481 | 74.81% |
| CYP3A4 substrate | + | 0.6485 | 64.85% |
| CYP2C9 substrate | - | 0.5729 | 57.29% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | - | 0.7858 | 78.58% |
| CYP2C9 inhibition | - | 0.8479 | 84.79% |
| CYP2C19 inhibition | - | 0.6097 | 60.97% |
| CYP2D6 inhibition | - | 0.8573 | 85.73% |
| CYP1A2 inhibition | - | 0.8040 | 80.40% |
| CYP2C8 inhibition | + | 0.5187 | 51.87% |
| CYP inhibitory promiscuity | + | 0.6310 | 63.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8468 | 84.68% |
| Carcinogenicity (trinary) | Danger | 0.7289 | 72.89% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.7904 | 79.04% |
| Skin irritation | - | 0.6886 | 68.86% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7447 | 74.47% |
| Micronuclear | + | 0.6474 | 64.74% |
| Hepatotoxicity | + | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8272 | 82.72% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5633 | 56.33% |
| Acute Oral Toxicity (c) | III | 0.4801 | 48.01% |
| Estrogen receptor binding | + | 0.8032 | 80.32% |
| Androgen receptor binding | + | 0.7032 | 70.32% |
| Thyroid receptor binding | + | 0.7653 | 76.53% |
| Glucocorticoid receptor binding | + | 0.8407 | 84.07% |
| Aromatase binding | + | 0.7547 | 75.47% |
| PPAR gamma | + | 0.8477 | 84.77% |
| Honey bee toxicity | - | 0.7871 | 78.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 99.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.32% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.47% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.13% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.69% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.57% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.96% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.32% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.89% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.53% | 85.14% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.32% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.91% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.67% | 96.77% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.53% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.19% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163049509 |
| LOTUS | LTS0256383 |
| wikiData | Q104196863 |