(3R,4S)-5-chloro-4-hydroxy-6-methoxymellein
| Internal ID | 67ced77e-56f4-42b8-bbf2-3ad4444a205b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R,4S)-5-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11ClO5/c1-4-10(14)8-7(11(15)17-4)5(13)3-6(16-2)9(8)12/h3-4,10,13-14H,1-2H3/t4-,10-/m1/s1 |
| InChI Key | ZRBJNIDTSWQEKH-PHNJOPHVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H11ClO5 |
| Molecular Weight | 258.65 g/mol |
| Exact Mass | 258.0295011 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | - | 0.5588 | 55.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5287 | 52.87% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.8987 | 89.87% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | - | 0.9095 | 90.95% |
| P-glycoprotein substrate | - | 0.9405 | 94.05% |
| CYP3A4 substrate | + | 0.5399 | 53.99% |
| CYP2C9 substrate | - | 0.5879 | 58.79% |
| CYP2D6 substrate | - | 0.8383 | 83.83% |
| CYP3A4 inhibition | - | 0.7697 | 76.97% |
| CYP2C9 inhibition | - | 0.5676 | 56.76% |
| CYP2C19 inhibition | - | 0.6536 | 65.36% |
| CYP2D6 inhibition | - | 0.7602 | 76.02% |
| CYP1A2 inhibition | + | 0.5205 | 52.05% |
| CYP2C8 inhibition | - | 0.7852 | 78.52% |
| CYP inhibitory promiscuity | + | 0.5734 | 57.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8368 | 83.68% |
| Carcinogenicity (trinary) | Danger | 0.4895 | 48.95% |
| Eye corrosion | - | 0.9492 | 94.92% |
| Eye irritation | - | 0.6209 | 62.09% |
| Skin irritation | - | 0.5937 | 59.37% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7968 | 79.68% |
| Micronuclear | + | 0.7248 | 72.48% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8558 | 85.58% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4629 | 46.29% |
| Acute Oral Toxicity (c) | III | 0.4567 | 45.67% |
| Estrogen receptor binding | - | 0.5145 | 51.45% |
| Androgen receptor binding | - | 0.5315 | 53.15% |
| Thyroid receptor binding | + | 0.5421 | 54.21% |
| Glucocorticoid receptor binding | + | 0.6845 | 68.45% |
| Aromatase binding | - | 0.6932 | 69.32% |
| PPAR gamma | + | 0.7576 | 75.76% |
| Honey bee toxicity | - | 0.8896 | 88.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5951 | 59.51% |
| Fish aquatic toxicity | + | 0.9450 | 94.50% |
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 | 98.13% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.95% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.12% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.07% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.98% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.22% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.08% | 96.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.05% | 82.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.67% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.62% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.17% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682242 |
| LOTUS | LTS0097819 |
| wikiData | Q105381872 |