Malleicyprol
| Internal ID | e51b3f26-99e5-4815-8f14-3e26ff0ea343 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-(1-hydroxycyclopropyl)-4-[(E)-2-methyldec-2-enoyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O4/c1-3-4-5-6-7-8-9-13(2)16(19)14-12-15(22-17(14)20)18(21)10-11-18/h9,12,15,21H,3-8,10-11H2,1-2H3/b13-9+ |
| InChI Key | NWOZMFVQYVMDKF-UKTHLTGXSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H26O4 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| RefChem:925232 |
| 2-(1-hydroxycyclopropyl)-4-((E)-2-methyldec-2-enoyl)-2H-furan-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.5191 | 51.91% |
| Blood Brain Barrier | + | 0.7855 | 78.55% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7582 | 75.82% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5377 | 53.77% |
| P-glycoprotein inhibitior | - | 0.8113 | 81.13% |
| P-glycoprotein substrate | - | 0.7485 | 74.85% |
| CYP3A4 substrate | + | 0.5781 | 57.81% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.7405 | 74.05% |
| CYP2C9 inhibition | - | 0.8229 | 82.29% |
| CYP2C19 inhibition | - | 0.7700 | 77.00% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.7783 | 77.83% |
| CYP2C8 inhibition | - | 0.8198 | 81.98% |
| CYP inhibitory promiscuity | - | 0.9310 | 93.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5984 | 59.84% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.8465 | 84.65% |
| Skin irritation | + | 0.5349 | 53.49% |
| Skin corrosion | - | 0.9058 | 90.58% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4117 | 41.17% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8151 | 81.51% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5795 | 57.95% |
| Acute Oral Toxicity (c) | III | 0.4209 | 42.09% |
| Estrogen receptor binding | + | 0.7180 | 71.80% |
| Androgen receptor binding | - | 0.5393 | 53.93% |
| Thyroid receptor binding | - | 0.6241 | 62.41% |
| Glucocorticoid receptor binding | + | 0.5431 | 54.31% |
| Aromatase binding | - | 0.7479 | 74.79% |
| PPAR gamma | + | 0.6439 | 64.39% |
| Honey bee toxicity | - | 0.9676 | 96.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7852 | 78.52% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 | 97.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.64% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.98% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.00% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.85% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.18% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.16% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.12% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.02% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.80% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.47% | 85.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.96% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.36% | 94.66% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.25% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.96% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.34% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682183 |
| LOTUS | LTS0247340 |
| wikiData | Q105186740 |