Canescenin B
| Internal ID | e98e467d-6293-47c7-aa30-a971214650d1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(=O)C(C(=O)C(O1)(C)C(=O)OC)(C)O |
| SMILES (Isomeric) | CCC(C)C(=O)O[C@H]1C(=O)[C@](C(=O)[C@](O1)(C)C(=O)OC)(C)O |
| InChI | InChI=1S/C14H20O8/c1-6-7(2)9(16)21-10-8(15)13(3,19)11(17)14(4,22-10)12(18)20-5/h7,10,19H,6H2,1-5H3/t7?,10-,13+,14-/m1/s1 |
| InChI Key | ZMKSDIASUBQUJL-HSCQSRIDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O8 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | -0.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-(2-methylbutanoyloxy)-3,5-dioxooxane-2-carboxylate |
| Methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-((2-methylbutanoyl)oxy)-3,5-dioxooxane-2-carboxylic acid |
| Methyl (2R,4R,6S)-4-hydroxy-2,4-dimethyl-6-[(2-methylbutanoyl)oxy]-3,5-dioxooxane-2-carboxylic acid |
| RefChem:123203 |
| CHEBI:205840 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8420 | 84.20% |
| Caco-2 | - | 0.5709 | 57.09% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7396 | 73.96% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7775 | 77.75% |
| P-glycoprotein inhibitior | - | 0.5830 | 58.30% |
| P-glycoprotein substrate | - | 0.7689 | 76.89% |
| CYP3A4 substrate | + | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.8750 | 87.50% |
| CYP2C9 inhibition | - | 0.9426 | 94.26% |
| CYP2C19 inhibition | - | 0.9312 | 93.12% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9550 | 95.50% |
| CYP2C8 inhibition | - | 0.8811 | 88.11% |
| CYP inhibitory promiscuity | - | 0.9687 | 96.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8815 | 88.15% |
| Carcinogenicity (trinary) | Non-required | 0.6318 | 63.18% |
| Eye corrosion | - | 0.9190 | 91.90% |
| Eye irritation | - | 0.8297 | 82.97% |
| Skin irritation | - | 0.7772 | 77.72% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5737 | 57.37% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5445 | 54.45% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5783 | 57.83% |
| Acute Oral Toxicity (c) | III | 0.7156 | 71.56% |
| Estrogen receptor binding | + | 0.8813 | 88.13% |
| Androgen receptor binding | + | 0.5907 | 59.07% |
| Thyroid receptor binding | - | 0.5428 | 54.28% |
| Glucocorticoid receptor binding | + | 0.6449 | 64.49% |
| Aromatase binding | + | 0.5541 | 55.41% |
| PPAR gamma | - | 0.5979 | 59.79% |
| Honey bee toxicity | - | 0.8366 | 83.66% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4117 | 41.17% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.79% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.78% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.75% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.25% | 85.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.68% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.79% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.51% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.95% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.85% | 98.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.66% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682584 |
| LOTUS | LTS0253572 |
| wikiData | Q105379497 |