Diplodialide A
| Internal ID | 76ee49b8-5969-427c-ac87-635a216086c5 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (2R,6E)-2-methyl-2,3,4,5-tetrahydrooxecine-8,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O3/c1-8-5-3-2-4-6-9(11)7-10(12)13-8/h4,6,8H,2-3,5,7H2,1H3/b6-4+/t8-/m1/s1 |
| InChI Key | WUUZOPMVRPRTDR-YZCDNWJKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (2R,6E)-2-Methyl-2,3,4,5-tetrahydrooxecine-8,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.6258 | 62.58% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5035 | 50.35% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9483 | 94.83% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9285 | 92.85% |
| P-glycoprotein inhibitior | - | 0.9825 | 98.25% |
| P-glycoprotein substrate | - | 0.9479 | 94.79% |
| CYP3A4 substrate | - | 0.6250 | 62.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | - | 0.9128 | 91.28% |
| CYP2C9 inhibition | - | 0.9261 | 92.61% |
| CYP2C19 inhibition | - | 0.8545 | 85.45% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.5354 | 53.54% |
| CYP2C8 inhibition | - | 0.9817 | 98.17% |
| CYP inhibitory promiscuity | - | 0.9775 | 97.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6197 | 61.97% |
| Eye corrosion | + | 0.5504 | 55.04% |
| Eye irritation | + | 0.9333 | 93.33% |
| Skin irritation | + | 0.7555 | 75.55% |
| Skin corrosion | - | 0.6820 | 68.20% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7489 | 74.89% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7476 | 74.76% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5268 | 52.68% |
| Acute Oral Toxicity (c) | III | 0.5907 | 59.07% |
| Estrogen receptor binding | - | 0.8835 | 88.35% |
| Androgen receptor binding | - | 0.8248 | 82.48% |
| Thyroid receptor binding | - | 0.8430 | 84.30% |
| Glucocorticoid receptor binding | - | 0.7195 | 71.95% |
| Aromatase binding | - | 0.9390 | 93.90% |
| PPAR gamma | - | 0.7533 | 75.33% |
| Honey bee toxicity | - | 0.9545 | 95.45% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8376 | 83.76% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.37% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.76% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.01% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.44% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.32% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.40% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10241444 |
| LOTUS | LTS0055092 |
| wikiData | Q105313332 |