4,5-Didehydroacaterin
| Internal ID | b2cedc17-3549-4496-bb86-6631bdfb0f4a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-[(1R)-1-hydroxyoctyl]-5-methylidenefuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O3/c1-3-4-5-6-7-8-12(14)11-9-10(2)16-13(11)15/h9,12,14H,2-8H2,1H3/t12-/m1/s1 |
| InChI Key | MOUUOAIBUXWVBM-GFCCVEGCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H20O3 |
| Molecular Weight | 224.30 g/mol |
| Exact Mass | 224.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| RefChem:96459 |
| CHEBI:219766 |
| 3-[(1R)-1-hydroxyoctyl]-5-methylideneuran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.5799 | 57.99% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6258 | 62.58% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.8918 | 89.18% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6820 | 68.20% |
| BSEP inhibitior | - | 0.8917 | 89.17% |
| P-glycoprotein inhibitior | - | 0.9483 | 94.83% |
| P-glycoprotein substrate | - | 0.8925 | 89.25% |
| CYP3A4 substrate | - | 0.5567 | 55.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.6759 | 67.59% |
| CYP2C9 inhibition | - | 0.8754 | 87.54% |
| CYP2C19 inhibition | - | 0.5685 | 56.85% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | - | 0.7171 | 71.71% |
| CYP2C8 inhibition | - | 0.9231 | 92.31% |
| CYP inhibitory promiscuity | - | 0.8340 | 83.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6205 | 62.05% |
| Eye corrosion | - | 0.9661 | 96.61% |
| Eye irritation | + | 0.8673 | 86.73% |
| Skin irritation | + | 0.6350 | 63.50% |
| Skin corrosion | - | 0.8537 | 85.37% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4806 | 48.06% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6007 | 60.07% |
| skin sensitisation | - | 0.7198 | 71.98% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5291 | 52.91% |
| Acute Oral Toxicity (c) | III | 0.5301 | 53.01% |
| Estrogen receptor binding | + | 0.5559 | 55.59% |
| Androgen receptor binding | - | 0.7135 | 71.35% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5448 | 54.48% |
| Aromatase binding | - | 0.8270 | 82.70% |
| PPAR gamma | + | 0.5626 | 56.26% |
| Honey bee toxicity | - | 0.9809 | 98.09% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6454 | 64.54% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.78% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.08% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.08% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.87% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.00% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.83% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.59% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.58% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.53% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.64% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.99% | 90.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.18% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 102121514 |
| LOTUS | LTS0209128 |
| wikiData | Q105169179 |