4-Chloro-6,7-dihydroxymellein
| Internal ID | 378b2d33-cedc-4abd-b910-be49fc5b9c45 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3S,4S)-4-chloro-5,6,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9ClO5/c1-3-8(11)7-6(10(15)16-3)4(12)2-5(13)9(7)14/h2-3,8,12-14H,1H3/t3-,8+/m0/s1 |
| InChI Key | FXVNXBBYKCQDIS-FIQSIYOXSA-N |
| Popularity | 3 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 | 1.90 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9064 | 90.64% |
| Caco-2 | - | 0.8113 | 81.13% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4754 | 47.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8151 | 81.51% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9750 | 97.50% |
| P-glycoprotein inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein substrate | - | 0.9462 | 94.62% |
| CYP3A4 substrate | - | 0.5575 | 55.75% |
| CYP2C9 substrate | - | 0.5865 | 58.65% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.6877 | 68.77% |
| CYP2C9 inhibition | - | 0.8328 | 83.28% |
| CYP2C19 inhibition | - | 0.9527 | 95.27% |
| CYP2D6 inhibition | - | 0.8760 | 87.60% |
| CYP1A2 inhibition | + | 0.6451 | 64.51% |
| CYP2C8 inhibition | - | 0.8850 | 88.50% |
| CYP inhibitory promiscuity | - | 0.6767 | 67.67% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8568 | 85.68% |
| Carcinogenicity (trinary) | Non-required | 0.4509 | 45.09% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | + | 0.7187 | 71.87% |
| Skin irritation | + | 0.5083 | 50.83% |
| Skin corrosion | - | 0.8995 | 89.95% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7777 | 77.77% |
| Micronuclear | + | 0.7748 | 77.48% |
| Hepatotoxicity | + | 0.6486 | 64.86% |
| skin sensitisation | - | 0.6765 | 67.65% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5930 | 59.30% |
| Acute Oral Toxicity (c) | III | 0.3759 | 37.59% |
| Estrogen receptor binding | + | 0.8870 | 88.70% |
| Androgen receptor binding | + | 0.6152 | 61.52% |
| Thyroid receptor binding | - | 0.5418 | 54.18% |
| Glucocorticoid receptor binding | + | 0.8287 | 82.87% |
| Aromatase binding | - | 0.6517 | 65.17% |
| PPAR gamma | - | 0.5132 | 51.32% |
| Honey bee toxicity | - | 0.8990 | 89.90% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9567 | 95.67% |
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 | 98.79% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.58% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.30% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.91% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.96% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.56% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.61% | 98.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.61% | 96.00% |
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 | 139584915 |
| LOTUS | LTS0258549 |
| wikiData | Q77377991 |