Porritoxin
| Internal ID | a0a87bc7-b4b9-4c98-944a-deb403e0b62f |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 2-(2-hydroxyethyl)-4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)-3H-isoindol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23NO4/c1-11(2)5-8-22-15-9-13-14(16(21-4)12(15)3)10-18(6-7-19)17(13)20/h5,9,19H,6-8,10H2,1-4H3 |
| InChI Key | RKLUTDADUQVUMB-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C17H23NO4 |
| Molecular Weight | 305.40 g/mol |
| Exact Mass | 305.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 143114-82-3 |
| 2-(2-hydroxyethyl)-4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)-3H-isoindol-1-one |
| AC1L43R8 |
| DTXSID60162315 |
| ZINC06069010 |
| NP-007705 |
| 2-(2-hydroxyethyl)-4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)isoindolin-1-one |
| 2-(2-hydroxyethyl)-4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]isoindolin-1-one |
| 1H-isoindol-1-one, 2,3-dihydro-2-(2-hydroxyethyl)-4-methoxy-5-methyl-6-[(3-methyl-2-butenyl)oxy]- |
| 2-(2'-Hydroxyethyl)-4-methoxy-5-methyl-6-(3''-methyl-2''-butenyloxy)-2,3-dihydro-1H-isoindol-1-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | + | 0.9207 | 92.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7621 | 76.21% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9265 | 92.65% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6998 | 69.98% |
| P-glycoprotein inhibitior | - | 0.7573 | 75.73% |
| P-glycoprotein substrate | - | 0.7106 | 71.06% |
| CYP3A4 substrate | + | 0.5436 | 54.36% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8345 | 83.45% |
| CYP3A4 inhibition | - | 0.8833 | 88.33% |
| CYP2C9 inhibition | - | 0.9134 | 91.34% |
| CYP2C19 inhibition | - | 0.8491 | 84.91% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.7118 | 71.18% |
| CYP2C8 inhibition | - | 0.8650 | 86.50% |
| CYP inhibitory promiscuity | - | 0.7859 | 78.59% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5893 | 58.93% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8671 | 86.71% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3983 | 39.83% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8604 | 86.04% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7148 | 71.48% |
| Acute Oral Toxicity (c) | III | 0.6584 | 65.84% |
| Estrogen receptor binding | + | 0.6407 | 64.07% |
| Androgen receptor binding | - | 0.6091 | 60.91% |
| Thyroid receptor binding | - | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | + | 0.6661 | 66.61% |
| Aromatase binding | + | 0.6122 | 61.22% |
| PPAR gamma | + | 0.5706 | 57.06% |
| Honey bee toxicity | - | 0.8864 | 88.64% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4622 | 46.22% |
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 | 95.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.73% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.72% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.92% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.34% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.34% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.32% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.01% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.86% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.61% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.86% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.39% | 91.07% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.36% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 178688 |
| LOTUS | LTS0021233 |
| wikiData | Q104196687 |