Eriodermin
| Internal ID | 13f2be52-3cd4-4172-b4a2-92cc9e29124e |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2,8-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde |
| SMILES (Canonical) | CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C=C3OC2=O)OC)Cl)C |
| SMILES (Isomeric) | CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C=C3OC2=O)OC)Cl)C |
| InChI | InChI=1S/C17H12Cl2O6/c1-6-11-16(8(5-20)14(21)13(6)19)25-15-7(2)12(18)9(23-3)4-10(15)24-17(11)22/h4-5,21H,1-3H3 |
| InChI Key | HZFIZEFIKOIHGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H12Cl2O6 |
| Molecular Weight | 383.20 g/mol |
| Exact Mass | 382.0010935 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:144245 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.8491 | 84.91% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4488 | 44.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4475 | 44.75% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8097 | 80.97% |
| P-glycoprotein inhibitior | - | 0.7452 | 74.52% |
| P-glycoprotein substrate | - | 0.8973 | 89.73% |
| CYP3A4 substrate | + | 0.5991 | 59.91% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.7107 | 71.07% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.8443 | 84.43% |
| CYP2D6 inhibition | - | 0.9105 | 91.05% |
| CYP1A2 inhibition | - | 0.7618 | 76.18% |
| CYP2C8 inhibition | + | 0.6601 | 66.01% |
| CYP inhibitory promiscuity | - | 0.8105 | 81.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Danger | 0.6557 | 65.57% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | + | 0.5892 | 58.92% |
| Skin irritation | - | 0.7192 | 71.92% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6800 | 68.00% |
| Micronuclear | + | 0.7174 | 71.74% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6208 | 62.08% |
| Acute Oral Toxicity (c) | II | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.9057 | 90.57% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6026 | 60.26% |
| Glucocorticoid receptor binding | + | 0.7524 | 75.24% |
| Aromatase binding | + | 0.7543 | 75.43% |
| PPAR gamma | + | 0.8285 | 82.85% |
| Honey bee toxicity | - | 0.8728 | 87.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.77% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.26% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.27% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.07% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.25% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.53% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.95% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.77% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 138756206 |
| LOTUS | LTS0114500 |
| wikiData | Q104402028 |