3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-ynyl)-3,4,5,7a-tetrahydro-2H-1-benzofuran-4,5-diol
| Internal ID | f5be5b50-40db-468b-b080-5c0ee79cbf68 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-ynyl)-3,4,5,7a-tetrahydro-2H-1-benzofuran-4,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21ClO4/c1-9(2)5-6-10-7-11-16(17,14(19)13(10)18)8-12(21-11)15(3,4)20/h7,11-14,18-20H,1,8H2,2-4H3 |
| InChI Key | FMQZTNFBYSFQKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H21ClO4 |
| Molecular Weight | 312.79 g/mol |
| Exact Mass | 312.1128368 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | - | 0.8270 | 82.70% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6099 | 60.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8994 | 89.94% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8210 | 82.10% |
| P-glycoprotein inhibitior | - | 0.8899 | 88.99% |
| P-glycoprotein substrate | - | 0.7395 | 73.95% |
| CYP3A4 substrate | + | 0.6001 | 60.01% |
| CYP2C9 substrate | - | 0.5975 | 59.75% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | - | 0.8866 | 88.66% |
| CYP2C9 inhibition | - | 0.7789 | 77.89% |
| CYP2C19 inhibition | - | 0.6718 | 67.18% |
| CYP2D6 inhibition | - | 0.8867 | 88.67% |
| CYP1A2 inhibition | - | 0.7518 | 75.18% |
| CYP2C8 inhibition | - | 0.6275 | 62.75% |
| CYP inhibitory promiscuity | - | 0.5393 | 53.93% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8038 | 80.38% |
| Carcinogenicity (trinary) | Non-required | 0.4297 | 42.97% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9439 | 94.39% |
| Skin irritation | - | 0.6553 | 65.53% |
| Skin corrosion | - | 0.8619 | 86.19% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6590 | 65.90% |
| Micronuclear | - | 0.6941 | 69.41% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7170 | 71.70% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6298 | 62.98% |
| Acute Oral Toxicity (c) | III | 0.4876 | 48.76% |
| Estrogen receptor binding | + | 0.6816 | 68.16% |
| Androgen receptor binding | - | 0.5848 | 58.48% |
| Thyroid receptor binding | + | 0.7315 | 73.15% |
| Glucocorticoid receptor binding | + | 0.5625 | 56.25% |
| Aromatase binding | + | 0.6115 | 61.15% |
| PPAR gamma | + | 0.7208 | 72.08% |
| Honey bee toxicity | - | 0.7210 | 72.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.66% | 94.73% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.63% | 99.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.48% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.13% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.14% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.81% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.60% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.12% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587989 |
| LOTUS | LTS0091712 |
| wikiData | Q104166539 |