Decarestrictine F
| Internal ID | 043dafce-e5f9-46bd-8ef7-d27ee37beae4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds |
| IUPAC Name | (1S,3R,8Z,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6,8-9H,4-5H2,1H3/b3-2-/t6-,8-,9+/m1/s1 |
| InChI Key | MXRJZFNJVFPSQN-NQRYBKARSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| DTXSID20894004 |
| (1S,3R,8Z,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione |
| (1S,3R,8Z,10R)-3-methyl-4,11-dioxabicyclo(8.1.0)undec-8-ene-5,7-dione |
| RefChem:131265 |
| DTXCID201324047 |
| NOCAS_894004 |
| CHEBI:204074 |
| NS00094938 |
| Q63409814 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.6147 | 61.47% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5232 | 52.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8994 | 89.94% |
| OATP1B3 inhibitior | + | 0.9680 | 96.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9254 | 92.54% |
| P-glycoprotein inhibitior | - | 0.9753 | 97.53% |
| P-glycoprotein substrate | - | 0.9363 | 93.63% |
| CYP3A4 substrate | - | 0.6193 | 61.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.8352 | 83.52% |
| CYP2C9 inhibition | - | 0.8680 | 86.80% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | - | 0.7872 | 78.72% |
| CYP2C8 inhibition | - | 0.9662 | 96.62% |
| CYP inhibitory promiscuity | - | 0.9782 | 97.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8043 | 80.43% |
| Carcinogenicity (trinary) | Non-required | 0.5735 | 57.35% |
| Eye corrosion | - | 0.8054 | 80.54% |
| Eye irritation | + | 0.6681 | 66.81% |
| Skin irritation | - | 0.5432 | 54.32% |
| Skin corrosion | - | 0.8338 | 83.38% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6913 | 69.13% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6962 | 69.62% |
| skin sensitisation | - | 0.6956 | 69.56% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4591 | 45.91% |
| Acute Oral Toxicity (c) | III | 0.5150 | 51.50% |
| Estrogen receptor binding | - | 0.7745 | 77.45% |
| Androgen receptor binding | - | 0.8687 | 86.87% |
| Thyroid receptor binding | - | 0.7985 | 79.85% |
| Glucocorticoid receptor binding | - | 0.5254 | 52.54% |
| Aromatase binding | - | 0.7096 | 70.96% |
| PPAR gamma | - | 0.6894 | 68.94% |
| Honey bee toxicity | - | 0.8573 | 85.73% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8170 | 81.70% |
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 | 94.25% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.64% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.18% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.46% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.12% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.82% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.70% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.63% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101635652 |
| LOTUS | LTS0134634 |
| wikiData | Q63409814 |