Penaresidin A
| Internal ID | b39d0729-1cab-4c4c-b771-58751439fbda |
| Taxonomy | Organoheterocyclic compounds > Azetidines |
| IUPAC Name | (2S,3R,4S)-2-(hydroxymethyl)-4-[(11S)-11-hydroxy-12-methyltetradecyl]azetidin-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/t15?,16-,17-,18-,19+/m0/s1 |
| InChI Key | VVMSPNITCDMCDP-IQYADAHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H39NO3 |
| Molecular Weight | 329.50 g/mol |
| Exact Mass | 329.29299411 g/mol |
| Topological Polar Surface Area (TPSA) | 72.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| 2S-((11S-hydroxy-12-methyltetradecyl)-4S-(hydroxymethyl)azetidin-3R-ol |
| LMSP01080045 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9471 | 94.71% |
| Caco-2 | - | 0.6014 | 60.14% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4821 | 48.21% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8291 | 82.91% |
| BSEP inhibitior | - | 0.5997 | 59.97% |
| P-glycoprotein inhibitior | - | 0.8389 | 83.89% |
| P-glycoprotein substrate | - | 0.5473 | 54.73% |
| CYP3A4 substrate | - | 0.5273 | 52.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4906 | 49.06% |
| CYP3A4 inhibition | - | 0.8203 | 82.03% |
| CYP2C9 inhibition | - | 0.8597 | 85.97% |
| CYP2C19 inhibition | - | 0.8532 | 85.32% |
| CYP2D6 inhibition | - | 0.6498 | 64.98% |
| CYP1A2 inhibition | - | 0.6997 | 69.97% |
| CYP2C8 inhibition | - | 0.9316 | 93.16% |
| CYP inhibitory promiscuity | - | 0.9639 | 96.39% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6632 | 66.32% |
| Eye corrosion | - | 0.9563 | 95.63% |
| Eye irritation | - | 0.8900 | 89.00% |
| Skin irritation | - | 0.7509 | 75.09% |
| Skin corrosion | - | 0.8887 | 88.87% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5484 | 54.84% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5421 | 54.21% |
| skin sensitisation | - | 0.8279 | 82.79% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6854 | 68.54% |
| Acute Oral Toxicity (c) | III | 0.7073 | 70.73% |
| Estrogen receptor binding | + | 0.5754 | 57.54% |
| Androgen receptor binding | - | 0.5851 | 58.51% |
| Thyroid receptor binding | + | 0.5977 | 59.77% |
| Glucocorticoid receptor binding | + | 0.5507 | 55.07% |
| Aromatase binding | - | 0.5074 | 50.74% |
| PPAR gamma | - | 0.5495 | 54.95% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8084 | 80.84% |
| Fish aquatic toxicity | - | 0.7797 | 77.97% |
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 | 97.74% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.58% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.74% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.29% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.23% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.46% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.98% | 87.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.38% | 95.58% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.21% | 92.86% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.15% | 97.23% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 85.25% | 94.55% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.30% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.23% | 92.88% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.92% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.86% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.44% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.29% | 99.17% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.48% | 95.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.59% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.12% | 96.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.09% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.05% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 42608370 |
| LOTUS | LTS0110915 |
| wikiData | Q105297729 |