(3R)-3-Methyl-5,8-dihydroxy-7-chloro-3,4-dihydro-1H-2-benzopyran-1-one
| Internal ID | 6ff47121-5629-42a1-bfae-e66516c082aa |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-7-chloro-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1CC2=C(C(=C(C=C2O)Cl)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@@H]1CC2=C(C(=C(C=C2O)Cl)O)C(=O)O1 |
| InChI | InChI=1S/C10H9ClO4/c1-4-2-5-7(12)3-6(11)9(13)8(5)10(14)15-4/h3-4,12-13H,2H2,1H3/t4-/m1/s1 |
| InChI Key | MIIMVCLEBONLDP-SCSAIBSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9ClO4 |
| Molecular Weight | 228.63 g/mol |
| Exact Mass | 228.0189365 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (3R)-3-Methyl-5,8-dihydroxy-7-chloro-3,4-dihydro-1H-2-benzopyran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.6852 | 68.52% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6094 | 60.94% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9549 | 95.49% |
| P-glycoprotein inhibitior | - | 0.9651 | 96.51% |
| P-glycoprotein substrate | - | 0.9596 | 95.96% |
| CYP3A4 substrate | + | 0.5465 | 54.65% |
| CYP2C9 substrate | + | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.7959 | 79.59% |
| CYP2C9 inhibition | + | 0.7051 | 70.51% |
| CYP2C19 inhibition | - | 0.7883 | 78.83% |
| CYP2D6 inhibition | - | 0.8623 | 86.23% |
| CYP1A2 inhibition | + | 0.5594 | 55.94% |
| CYP2C8 inhibition | - | 0.8862 | 88.62% |
| CYP inhibitory promiscuity | - | 0.7511 | 75.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8274 | 82.74% |
| Carcinogenicity (trinary) | Danger | 0.4475 | 44.75% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.5770 | 57.70% |
| Skin irritation | - | 0.5818 | 58.18% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7401 | 74.01% |
| Micronuclear | + | 0.6207 | 62.07% |
| Hepatotoxicity | + | 0.8032 | 80.32% |
| skin sensitisation | - | 0.7788 | 77.88% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5596 | 55.96% |
| Acute Oral Toxicity (c) | II | 0.4404 | 44.04% |
| Estrogen receptor binding | + | 0.5743 | 57.43% |
| Androgen receptor binding | + | 0.6395 | 63.95% |
| Thyroid receptor binding | - | 0.4912 | 49.12% |
| Glucocorticoid receptor binding | + | 0.5893 | 58.93% |
| Aromatase binding | - | 0.8275 | 82.75% |
| PPAR gamma | + | 0.6314 | 63.14% |
| Honey bee toxicity | - | 0.9283 | 92.83% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 99.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.40% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.31% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.45% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.42% | 94.45% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.40% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.61% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.16% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.30% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.52% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.01% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 102258989 |
| NPASS | NPC103382 |
| LOTUS | LTS0011478 |
| wikiData | Q77374678 |