3-Dechloro-4-O-methyldiploicin
| Internal ID | 154f5c49-76a7-44bb-8599-f8661607c181 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2,4,8-trichloro-3,9-dimethoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H13Cl3O5/c1-6-10-8(5-9(22-3)11(6)18)24-14-7(2)12(19)15(23-4)13(20)16(14)25-17(10)21/h5H,1-4H3 |
| InChI Key | HEZSUFJPGFDKIG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H13Cl3O5 |
| Molecular Weight | 403.60 g/mol |
| Exact Mass | 401.982857 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEBI:144150 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.8683 | 86.83% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5641 | 56.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6250 | 62.50% |
| P-glycoprotein inhibitior | - | 0.6960 | 69.60% |
| P-glycoprotein substrate | - | 0.9571 | 95.71% |
| CYP3A4 substrate | + | 0.5473 | 54.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | + | 0.5258 | 52.58% |
| CYP2C9 inhibition | - | 0.8010 | 80.10% |
| CYP2C19 inhibition | - | 0.5486 | 54.86% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.6113 | 61.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7857 | 78.57% |
| Carcinogenicity (trinary) | Danger | 0.5978 | 59.78% |
| Eye corrosion | - | 0.9693 | 96.93% |
| Eye irritation | + | 0.7294 | 72.94% |
| Skin irritation | - | 0.7328 | 73.28% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | + | 0.5622 | 56.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4816 | 48.16% |
| Micronuclear | + | 0.6948 | 69.48% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8502 | 85.02% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5576 | 55.76% |
| Acute Oral Toxicity (c) | II | 0.4226 | 42.26% |
| Estrogen receptor binding | + | 0.8617 | 86.17% |
| Androgen receptor binding | - | 0.5442 | 54.42% |
| Thyroid receptor binding | + | 0.6684 | 66.84% |
| Glucocorticoid receptor binding | + | 0.6916 | 69.16% |
| Aromatase binding | + | 0.5773 | 57.73% |
| PPAR gamma | + | 0.7445 | 74.45% |
| Honey bee toxicity | - | 0.8718 | 87.18% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.71% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.77% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.56% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.50% | 86.33% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.01% | 94.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.26% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.54% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.99% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.64% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.60% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.39% | 97.21% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.27% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.00% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 138756190 |
| LOTUS | LTS0022295 |
| wikiData | Q105027188 |