Penostatin E
| Internal ID | 90874a58-d62a-42cc-b7d1-0aaaa779b1f8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 6-hydroxy-7-[(1Z,3E)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one |
| SMILES (Canonical) | CCCCCCCC(C=CC(=CC1C2CC=CC2=CC(=O)C1O)C)O |
| SMILES (Isomeric) | CCCCCCCC(/C=C/C(=C\C1C2CC=CC2=CC(=O)C1O)/C)O |
| InChI | InChI=1S/C22H32O3/c1-3-4-5-6-7-10-18(23)13-12-16(2)14-20-19-11-8-9-17(19)15-21(24)22(20)25/h8-9,12-15,18-20,22-23,25H,3-7,10-11H2,1-2H3/b13-12+,16-14- |
| InChI Key | COBSXLQCUDCOES-LIACPWMRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| 6-hydroxy-7-[(1Z,3E)-5-hydroxy-2-methyldodeca-1,3-dienyl]-1,6,7,7a-tetrahydroinden-5-one |
| 6-hydroxy-7-((1Z,3E)-5-hydroxy-2-methyldodeca-1,3-dienyl)-1,6,7,7a-tetrahydroinden-5-one |
| RefChem:171260 |
| CHEBI:214141 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5256 | 52.56% |
| Blood Brain Barrier | + | 0.6605 | 66.05% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7485 | 74.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9863 | 98.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5320 | 53.20% |
| BSEP inhibitior | + | 0.5606 | 56.06% |
| P-glycoprotein inhibitior | - | 0.4514 | 45.14% |
| P-glycoprotein substrate | + | 0.5719 | 57.19% |
| CYP3A4 substrate | + | 0.6155 | 61.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.7275 | 72.75% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | - | 0.8234 | 82.34% |
| CYP2D6 inhibition | - | 0.8478 | 84.78% |
| CYP1A2 inhibition | - | 0.8304 | 83.04% |
| CYP2C8 inhibition | - | 0.7299 | 72.99% |
| CYP inhibitory promiscuity | - | 0.6855 | 68.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | + | 0.5237 | 52.37% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7184 | 71.84% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5986 | 59.86% |
| skin sensitisation | - | 0.5811 | 58.11% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6572 | 65.72% |
| Acute Oral Toxicity (c) | IV | 0.4533 | 45.33% |
| Estrogen receptor binding | + | 0.8349 | 83.49% |
| Androgen receptor binding | + | 0.6259 | 62.59% |
| Thyroid receptor binding | - | 0.5103 | 51.03% |
| Glucocorticoid receptor binding | + | 0.6863 | 68.63% |
| Aromatase binding | - | 0.6306 | 63.06% |
| PPAR gamma | + | 0.6921 | 69.21% |
| Honey bee toxicity | - | 0.9088 | 90.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6942 | 69.42% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 98.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.98% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.75% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.53% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.73% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.24% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.97% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.55% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.24% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.43% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.22% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.01% | 90.08% |
| CHEMBL240 | Q12809 | HERG | 85.64% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.40% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.40% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.95% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.94% | 91.81% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.74% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.48% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
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 | 21775572 |
| LOTUS | LTS0242095 |
| wikiData | Q105102980 |