5-Chloro-4,6-dihydroxymellein
| Internal ID | 31aa8b82-af2a-4eef-ae92-1d1e76ecc154 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R,4R)-5-chloro-4,6,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9ClO5/c1-3-9(14)7-6(10(15)16-3)4(12)2-5(13)8(7)11/h2-3,9,12-14H,1H3/t3-,9+/m1/s1 |
| InChI Key | ADCGGGYNNDZRRJ-OLLQQOEVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H9ClO5 |
| Molecular Weight | 244.63 g/mol |
| Exact Mass | 244.0138511 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9455 | 94.55% |
| Caco-2 | - | 0.7344 | 73.44% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4792 | 47.92% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.8692 | 86.92% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | - | 0.9415 | 94.15% |
| P-glycoprotein substrate | - | 0.9418 | 94.18% |
| CYP3A4 substrate | - | 0.5327 | 53.27% |
| CYP2C9 substrate | - | 0.5879 | 58.79% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.6212 | 62.12% |
| CYP2C9 inhibition | - | 0.5128 | 51.28% |
| CYP2C19 inhibition | - | 0.8977 | 89.77% |
| CYP2D6 inhibition | - | 0.8396 | 83.96% |
| CYP1A2 inhibition | + | 0.6000 | 60.00% |
| CYP2C8 inhibition | - | 0.9110 | 91.10% |
| CYP inhibitory promiscuity | + | 0.5103 | 51.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8468 | 84.68% |
| Carcinogenicity (trinary) | Danger | 0.4409 | 44.09% |
| Eye corrosion | - | 0.9606 | 96.06% |
| Eye irritation | + | 0.5837 | 58.37% |
| Skin irritation | + | 0.5454 | 54.54% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7863 | 78.63% |
| Micronuclear | + | 0.7848 | 78.48% |
| Hepatotoxicity | + | 0.6524 | 65.24% |
| skin sensitisation | - | 0.6771 | 67.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4593 | 45.93% |
| Acute Oral Toxicity (c) | III | 0.4078 | 40.78% |
| Estrogen receptor binding | + | 0.7533 | 75.33% |
| Androgen receptor binding | + | 0.6044 | 60.44% |
| Thyroid receptor binding | - | 0.5449 | 54.49% |
| Glucocorticoid receptor binding | + | 0.7499 | 74.99% |
| Aromatase binding | - | 0.6963 | 69.63% |
| PPAR gamma | + | 0.6143 | 61.43% |
| Honey bee toxicity | - | 0.9370 | 93.70% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9490 | 94.90% |
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 | 97.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.89% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.58% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.87% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.31% | 90.71% |
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 | 101701127 |
| LOTUS | LTS0181130 |
| wikiData | Q105269296 |