Pestalotiopyrone L
| Internal ID | 96239866-c132-450e-97d7-89defc022385 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl (4R)-2,4-dihydroxy-4-(4-methoxy-6-oxopyran-2-yl)octanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O7/c1-4-5-6-15(19,9-11(16)14(18)21-3)12-7-10(20-2)8-13(17)22-12/h7-8,11,16,19H,4-6,9H2,1-3H3/t11?,15-/m1/s1 |
| InChI Key | YCIOUIZUKSTXOC-JOPIAHFSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O7 |
| Molecular Weight | 314.33 g/mol |
| Exact Mass | 314.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| methyl (4R)-2,4-dihydroxy-4-(4-methoxy-6-oxopyran-2-yl)octanoate |
| RefChem:172054 |
| CHEBI:200294 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8586 | 85.86% |
| Caco-2 | + | 0.6784 | 67.84% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7482 | 74.82% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.8308 | 83.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5924 | 59.24% |
| P-glycoprotein inhibitior | - | 0.8432 | 84.32% |
| P-glycoprotein substrate | - | 0.7464 | 74.64% |
| CYP3A4 substrate | + | 0.5676 | 56.76% |
| CYP2C9 substrate | - | 0.6162 | 61.62% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7876 | 78.76% |
| CYP2C19 inhibition | - | 0.7077 | 70.77% |
| CYP2D6 inhibition | - | 0.9129 | 91.29% |
| CYP1A2 inhibition | - | 0.8023 | 80.23% |
| CYP2C8 inhibition | - | 0.6855 | 68.55% |
| CYP inhibitory promiscuity | - | 0.9444 | 94.44% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7266 | 72.66% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.7402 | 74.02% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4288 | 42.88% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6559 | 65.59% |
| skin sensitisation | - | 0.8687 | 86.87% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7102 | 71.02% |
| Acute Oral Toxicity (c) | III | 0.4467 | 44.67% |
| Estrogen receptor binding | + | 0.8141 | 81.41% |
| Androgen receptor binding | + | 0.7910 | 79.10% |
| Thyroid receptor binding | - | 0.6139 | 61.39% |
| Glucocorticoid receptor binding | + | 0.8687 | 86.87% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6861 | 68.61% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9130 | 91.30% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.72% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.56% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.27% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.02% | 92.08% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.65% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.06% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.68% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.11% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.80% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.68% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.49% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.84% | 93.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.61% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.42% | 85.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.22% | 93.31% |
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 | 71733428 |
| LOTUS | LTS0042348 |
| wikiData | Q75070164 |