Dechlorodiploicin
| Internal ID | 849f00ad-d81a-48c8-94d8-d8e7e00e96cc |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2,8,10-trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H11Cl3O5/c1-5-9-15(12(19)13(20)11(5)18)24-14-6(2)10(17)7(22-3)4-8(14)23-16(9)21/h4,20H,1-3H3 |
| InChI Key | XEDMLQPKKYHCKK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H11Cl3O5 |
| Molecular Weight | 389.60 g/mol |
| Exact Mass | 387.967207 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:144226 |
| 2,8,10-trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | + | 0.8499 | 84.99% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4620 | 46.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4221 | 42.21% |
| OATP1B3 inhibitior | - | 0.4407 | 44.07% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6600 | 66.00% |
| P-glycoprotein inhibitior | - | 0.8158 | 81.58% |
| P-glycoprotein substrate | - | 0.9169 | 91.69% |
| CYP3A4 substrate | + | 0.5880 | 58.80% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.6252 | 62.52% |
| CYP2C9 inhibition | - | 0.8520 | 85.20% |
| CYP2C19 inhibition | - | 0.7357 | 73.57% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | - | 0.7543 | 75.43% |
| CYP2C8 inhibition | + | 0.6424 | 64.24% |
| CYP inhibitory promiscuity | - | 0.6537 | 65.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7957 | 79.57% |
| Carcinogenicity (trinary) | Danger | 0.6549 | 65.49% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | + | 0.7911 | 79.11% |
| Skin irritation | - | 0.6711 | 67.11% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6876 | 68.76% |
| Micronuclear | + | 0.7348 | 73.48% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8630 | 86.30% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7019 | 70.19% |
| Acute Oral Toxicity (c) | II | 0.4614 | 46.14% |
| Estrogen receptor binding | + | 0.8316 | 83.16% |
| Androgen receptor binding | - | 0.4942 | 49.42% |
| Thyroid receptor binding | + | 0.5956 | 59.56% |
| Glucocorticoid receptor binding | + | 0.7894 | 78.94% |
| Aromatase binding | + | 0.7057 | 70.57% |
| PPAR gamma | + | 0.7873 | 78.73% |
| Honey bee toxicity | - | 0.9104 | 91.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 98.32% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.28% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.21% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.45% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.94% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.11% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.90% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.15% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14607376 |
| LOTUS | LTS0226289 |
| wikiData | Q104394718 |