2-Chloro-3,7-dihydroxy-9-methoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one
| Internal ID | 4f0ce786-d9d7-4915-a83a-4d089aca6e19 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 2-chloro-3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one |
| SMILES (Canonical) | CC1=C(C(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)Cl |
| SMILES (Isomeric) | CC1=C(C(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)Cl |
| InChI | InChI=1S/C15H11ClO5/c1-6-12-8-3-7(20-2)4-9(17)13(8)15(19)21-11(12)5-10(18)14(6)16/h3-5,17-18H,1-2H3 |
| InChI Key | WMOJBLDBGQOTOS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H11ClO5 |
| Molecular Weight | 306.70 g/mol |
| Exact Mass | 306.0295011 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL3944011 |
| CHEBI:141334 |
| 2-Chloro-3,7-dihydroxy-9-methoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one |
| 2-chloro-3,7-dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one |
![2D Structure of 2-Chloro-3,7-dihydroxy-9-methoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-chloro-37-dihydroxy-9-methoxy-1-methyl-6h-dibenzobdpyran-6-one.jpg "2D Structure of 2-Chloro-3,7-dihydroxy-9-methoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | + | 0.8413 | 84.13% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5425 | 54.25% |
| OATP2B1 inhibitior | - | 0.7062 | 70.62% |
| OATP1B1 inhibitior | + | 0.9187 | 91.87% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5797 | 57.97% |
| P-glycoprotein inhibitior | - | 0.8424 | 84.24% |
| P-glycoprotein substrate | - | 0.8852 | 88.52% |
| CYP3A4 substrate | + | 0.5603 | 56.03% |
| CYP2C9 substrate | - | 0.5505 | 55.05% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.7698 | 76.98% |
| CYP2C9 inhibition | + | 0.6438 | 64.38% |
| CYP2C19 inhibition | - | 0.6916 | 69.16% |
| CYP2D6 inhibition | - | 0.8173 | 81.73% |
| CYP1A2 inhibition | + | 0.6504 | 65.04% |
| CYP2C8 inhibition | - | 0.6117 | 61.17% |
| CYP inhibitory promiscuity | + | 0.5967 | 59.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8293 | 82.93% |
| Carcinogenicity (trinary) | Danger | 0.4865 | 48.65% |
| Eye corrosion | - | 0.9697 | 96.97% |
| Eye irritation | + | 0.6577 | 65.77% |
| Skin irritation | - | 0.6556 | 65.56% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7018 | 70.18% |
| Micronuclear | + | 0.7948 | 79.48% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9178 | 91.78% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7447 | 74.47% |
| Acute Oral Toxicity (c) | III | 0.3746 | 37.46% |
| Estrogen receptor binding | + | 0.8551 | 85.51% |
| Androgen receptor binding | + | 0.7278 | 72.78% |
| Thyroid receptor binding | + | 0.6057 | 60.57% |
| Glucocorticoid receptor binding | + | 0.9104 | 91.04% |
| Aromatase binding | + | 0.7505 | 75.05% |
| PPAR gamma | + | 0.8432 | 84.32% |
| Honey bee toxicity | - | 0.8805 | 88.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 98.90% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.63% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.25% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.57% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.05% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.75% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.59% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 83.93% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.35% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.96% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.86% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 80.59% | 89.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46833962 |
| LOTUS | LTS0267387 |
| wikiData | Q105308710 |