Porritoxinol
| Internal ID | 382f35d9-959e-4203-b731-2633b58422f6 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 6-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-5-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O6/c1-8-11(20-7-12(16)15(2,3)18)5-9-10(13(8)19-4)6-21-14(9)17/h5,12,16,18H,6-7H2,1-4H3/t12-/m0/s1 |
| InChI Key | WVJWALIKYTWYOP-LBPRGKRZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H20O6 |
| Molecular Weight | 296.31 g/mol |
| Exact Mass | 296.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 156281-15-1 |
| 1(3H)-Isobenzofuranone, 6-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-5-methyl- |
| DTXSID901317827 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | + | 0.6592 | 65.92% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7309 | 73.09% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9373 | 93.73% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7273 | 72.73% |
| P-glycoprotein inhibitior | - | 0.8275 | 82.75% |
| P-glycoprotein substrate | - | 0.7582 | 75.82% |
| CYP3A4 substrate | + | 0.5562 | 55.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8294 | 82.94% |
| CYP3A4 inhibition | - | 0.8784 | 87.84% |
| CYP2C9 inhibition | - | 0.8520 | 85.20% |
| CYP2C19 inhibition | - | 0.8299 | 82.99% |
| CYP2D6 inhibition | - | 0.9498 | 94.98% |
| CYP1A2 inhibition | + | 0.6263 | 62.63% |
| CYP2C8 inhibition | - | 0.8026 | 80.26% |
| CYP inhibitory promiscuity | - | 0.9219 | 92.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5550 | 55.50% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8108 | 81.08% |
| Skin irritation | - | 0.7892 | 78.92% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6036 | 60.36% |
| Micronuclear | - | 0.6419 | 64.19% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7643 | 76.43% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8241 | 82.41% |
| Acute Oral Toxicity (c) | III | 0.6051 | 60.51% |
| Estrogen receptor binding | + | 0.7029 | 70.29% |
| Androgen receptor binding | - | 0.5992 | 59.92% |
| Thyroid receptor binding | + | 0.6986 | 69.86% |
| Glucocorticoid receptor binding | + | 0.6815 | 68.15% |
| Aromatase binding | - | 0.4860 | 48.60% |
| PPAR gamma | + | 0.6793 | 67.93% |
| Honey bee toxicity | - | 0.9076 | 90.76% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8656 | 86.56% |
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 | 96.29% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.92% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.17% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.08% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.84% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.71% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.48% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.98% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.13% | 99.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.51% | 92.98% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.25% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.92% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.60% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.57% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.52% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.83% | 93.31% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.35% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.53% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.15% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11779319 |
| LOTUS | LTS0212419 |
| wikiData | Q77570812 |