1-[(E)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
| Internal ID | 2919faf3-f90f-46dd-b08d-da73ab3c2bdd |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 1-[(E)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H15Cl3O5/c1-5-6(2)9-12(21)14(23)8(4)16-18(9)26-17-10(19(25)27-16)7(3)11(20)15(24)13(17)22/h5,23-24H,1-4H3/b6-5+ |
| InChI Key | XEQDVQKKHOQZEP-AATRIKPKSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C19H15Cl3O5 |
| Molecular Weight | 429.70 g/mol |
| Exact Mass | 427.998507 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL4862078 |
| SCHEMBL12387093 |
| AKOS040755327 |
![2D Structure of 1-[(E)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/nornidulin.jpg "2D Structure of 1-[(E)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.7003 | 70.03% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6174 | 61.74% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | - | 0.5235 | 52.35% |
| OATP1B3 inhibitior | - | 0.2187 | 21.87% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7917 | 79.17% |
| P-glycoprotein inhibitior | - | 0.7364 | 73.64% |
| P-glycoprotein substrate | - | 0.9092 | 90.92% |
| CYP3A4 substrate | + | 0.5585 | 55.85% |
| CYP2C9 substrate | - | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.8138 | 81.38% |
| CYP2C9 inhibition | + | 0.5432 | 54.32% |
| CYP2C19 inhibition | + | 0.5880 | 58.80% |
| CYP2D6 inhibition | - | 0.8076 | 80.76% |
| CYP1A2 inhibition | - | 0.6918 | 69.18% |
| CYP2C8 inhibition | + | 0.5384 | 53.84% |
| CYP inhibitory promiscuity | + | 0.6428 | 64.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8457 | 84.57% |
| Carcinogenicity (trinary) | Danger | 0.6875 | 68.75% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | + | 0.6581 | 65.81% |
| Skin irritation | - | 0.6038 | 60.38% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.5164 | 51.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5962 | 59.62% |
| Micronuclear | + | 0.7348 | 73.48% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7049 | 70.49% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6124 | 61.24% |
| Acute Oral Toxicity (c) | II | 0.3314 | 33.14% |
| Estrogen receptor binding | + | 0.7945 | 79.45% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6962 | 69.62% |
| Glucocorticoid receptor binding | + | 0.7591 | 75.91% |
| Aromatase binding | - | 0.5174 | 51.74% |
| PPAR gamma | + | 0.8240 | 82.40% |
| Honey bee toxicity | - | 0.8927 | 89.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.21% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.00% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.55% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.77% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.58% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.48% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.08% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45934434 |
| LOTUS | LTS0260111 |
| wikiData | Q105326526 |