(9R *)-8-methyl-9,11-dichlorodiaporthin
| Internal ID | e8838fe9-ecc5-47f1-9294-117f61c8a8a0 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-[(1R,2S)-1,3-dichloro-2-hydroxypropyl]-6,8-dimethoxyisochromen-1-one |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)C=C(OC2=O)C(C(CCl)O)Cl)OC |
| SMILES (Isomeric) | COC1=CC(=C2C(=C1)C=C(OC2=O)[C@@H]([C@H](CCl)O)Cl)OC |
| InChI | InChI=1S/C14H14Cl2O5/c1-19-8-3-7-4-11(13(16)9(17)6-15)21-14(18)12(7)10(5-8)20-2/h3-5,9,13,17H,6H2,1-2H3/t9-,13+/m0/s1 |
| InChI Key | PXZNVKGVHPZSHR-TVQRCGJNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H14Cl2O5 |
| Molecular Weight | 333.20 g/mol |
| Exact Mass | 332.0218289 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (9R *)-8-methyl-9,11-dichlorodiaporthin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.5841 | 58.41% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5557 | 55.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9004 | 90.04% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7213 | 72.13% |
| P-glycoprotein inhibitior | - | 0.8284 | 82.84% |
| P-glycoprotein substrate | - | 0.8344 | 83.44% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8026 | 80.26% |
| CYP2D6 substrate | - | 0.8399 | 83.99% |
| CYP3A4 inhibition | - | 0.6795 | 67.95% |
| CYP2C9 inhibition | - | 0.8676 | 86.76% |
| CYP2C19 inhibition | - | 0.6579 | 65.79% |
| CYP2D6 inhibition | - | 0.8415 | 84.15% |
| CYP1A2 inhibition | + | 0.5226 | 52.26% |
| CYP2C8 inhibition | - | 0.7593 | 75.93% |
| CYP inhibitory promiscuity | - | 0.7061 | 70.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7774 | 77.74% |
| Carcinogenicity (trinary) | Non-required | 0.5842 | 58.42% |
| Eye corrosion | - | 0.8848 | 88.48% |
| Eye irritation | - | 0.9316 | 93.16% |
| Skin irritation | - | 0.7609 | 76.09% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5525 | 55.25% |
| Micronuclear | + | 0.6718 | 67.18% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8852 | 88.52% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5864 | 58.64% |
| Acute Oral Toxicity (c) | III | 0.5595 | 55.95% |
| Estrogen receptor binding | + | 0.7687 | 76.87% |
| Androgen receptor binding | + | 0.6783 | 67.83% |
| Thyroid receptor binding | + | 0.6063 | 60.63% |
| Glucocorticoid receptor binding | + | 0.5586 | 55.86% |
| Aromatase binding | + | 0.6571 | 65.71% |
| PPAR gamma | + | 0.8151 | 81.51% |
| Honey bee toxicity | - | 0.8593 | 85.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8249 | 82.49% |
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 | 95.93% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.03% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.66% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.13% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.51% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.76% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.36% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.24% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.60% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.46% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.22% | 92.62% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.06% | 92.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.95% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.91% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.91% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.64% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.46% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590036 |
| LOTUS | LTS0101802 |
| wikiData | Q105216486 |