(2S,3R,3aS)-2-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
| Internal ID | 1643e57e-d582-41d9-abf7-269bbfe8e8a7 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (2S,3R,3aS)-2-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O5/c1-4-7-21-11-19(23-3)15(22)10-20(21)26-17(13(21)2)8-14-5-6-16-18(9-14)25-12-24-16/h4-6,9-11,13,17H,1,7-8,12H2,2-3H3/t13-,17-,21+/m0/s1 |
| InChI Key | NCVHFCDNGBVWBR-IBNJYYFUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6145 | 61.45% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7618 | 76.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9215 | 92.15% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8701 | 87.01% |
| P-glycoprotein inhibitior | + | 0.6861 | 68.61% |
| P-glycoprotein substrate | - | 0.6206 | 62.06% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | + | 0.8951 | 89.51% |
| CYP2C9 inhibition | - | 0.6274 | 62.74% |
| CYP2C19 inhibition | + | 0.7221 | 72.21% |
| CYP2D6 inhibition | - | 0.6803 | 68.03% |
| CYP1A2 inhibition | - | 0.6259 | 62.59% |
| CYP2C8 inhibition | - | 0.6063 | 60.63% |
| CYP inhibitory promiscuity | + | 0.8284 | 82.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5452 | 54.52% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9419 | 94.19% |
| Skin irritation | - | 0.7426 | 74.26% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3746 | 37.46% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5181 | 51.81% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5583 | 55.83% |
| Acute Oral Toxicity (c) | III | 0.4745 | 47.45% |
| Estrogen receptor binding | + | 0.8005 | 80.05% |
| Androgen receptor binding | + | 0.6006 | 60.06% |
| Thyroid receptor binding | + | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | + | 0.8370 | 83.70% |
| Aromatase binding | + | 0.7264 | 72.64% |
| PPAR gamma | - | 0.4949 | 49.49% |
| Honey bee toxicity | - | 0.6789 | 67.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.21% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.88% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.12% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.47% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.54% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.11% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.86% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.56% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.47% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.32% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.38% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.84% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.73% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.35% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.82% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.73% | 95.89% |
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 | 162872045 |
| LOTUS | LTS0198887 |
| wikiData | Q105177379 |