Trans-7-chloro-4-hydroxymellein
| Internal ID | e86cfe4d-e08b-474f-baee-f183f5ae5c4e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R,4S)-7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9ClO4/c1-4-8(12)5-2-3-6(11)9(13)7(5)10(14)15-4/h2-4,8,12-13H,1H3/t4-,8-/m1/s1 |
| InChI Key | FHGHJJYPQAOONX-SPGJFGJESA-N |
| Popularity | 2 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 | 2.00 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | - | 0.6894 | 68.94% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5634 | 56.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8232 | 82.32% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9560 | 95.60% |
| P-glycoprotein inhibitior | - | 0.9636 | 96.36% |
| P-glycoprotein substrate | - | 0.9392 | 93.92% |
| CYP3A4 substrate | + | 0.5436 | 54.36% |
| CYP2C9 substrate | - | 0.5879 | 58.79% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.8453 | 84.53% |
| CYP2C9 inhibition | + | 0.6557 | 65.57% |
| CYP2C19 inhibition | - | 0.8468 | 84.68% |
| CYP2D6 inhibition | - | 0.8627 | 86.27% |
| CYP1A2 inhibition | + | 0.6747 | 67.47% |
| CYP2C8 inhibition | - | 0.7695 | 76.95% |
| CYP inhibitory promiscuity | - | 0.6163 | 61.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8368 | 83.68% |
| Carcinogenicity (trinary) | Danger | 0.4267 | 42.67% |
| Eye corrosion | - | 0.9484 | 94.84% |
| Eye irritation | - | 0.7684 | 76.84% |
| Skin irritation | + | 0.5785 | 57.85% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8774 | 87.74% |
| Micronuclear | + | 0.7848 | 78.48% |
| Hepatotoxicity | + | 0.8024 | 80.24% |
| skin sensitisation | - | 0.7275 | 72.75% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4581 | 45.81% |
| Acute Oral Toxicity (c) | III | 0.3987 | 39.87% |
| Estrogen receptor binding | - | 0.5851 | 58.51% |
| Androgen receptor binding | - | 0.4899 | 48.99% |
| Thyroid receptor binding | - | 0.6354 | 63.54% |
| Glucocorticoid receptor binding | - | 0.5896 | 58.96% |
| Aromatase binding | - | 0.8318 | 83.18% |
| PPAR gamma | + | 0.5459 | 54.59% |
| Honey bee toxicity | - | 0.9524 | 95.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6547 | 65.47% |
| Fish aquatic toxicity | + | 0.9601 | 96.01% |
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 | 97.02% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.03% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.50% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.24% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.14% | 100.00% |
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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| There are no matching plants. |
| PubChem | 139587291 |
| LOTUS | LTS0037656 |
| wikiData | Q77562172 |