2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxooxolan-2-yl)acetamide
| Internal ID | 0781e86c-9a6c-4b67-afcb-f424601bac99 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxooxolan-2-yl)acetamide |
| SMILES (Canonical) | CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C3CCC(=O)O3)O |
| SMILES (Isomeric) | CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C3CCC(=O)O3)O |
| InChI | InChI=1S/C20H25NO7/c1-10(2)8-12(21-19(25)18(24)14-6-7-16(23)27-14)15-9-11-4-3-5-13(22)17(11)20(26)28-15/h3-5,10,12,14-15,18,22,24H,6-9H2,1-2H3,(H,21,25) |
| InChI Key | FIQGZNLWJSKSJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25NO7 |
| Molecular Weight | 391.40 g/mol |
| Exact Mass | 391.16310214 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxooxolan-2-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/24c18b00-85e2-11ee-a065-05798b125255.jpg "2D Structure of 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxooxolan-2-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8505 | 85.05% |
| Caco-2 | - | 0.7036 | 70.36% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7906 | 79.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9167 | 91.67% |
| MATE1 inhibitior | - | 0.8846 | 88.46% |
| OCT2 inhibitior | - | 0.8889 | 88.89% |
| BSEP inhibitior | - | 0.5286 | 52.86% |
| P-glycoprotein inhibitior | - | 0.5926 | 59.26% |
| P-glycoprotein substrate | + | 0.6213 | 62.13% |
| CYP3A4 substrate | + | 0.6283 | 62.83% |
| CYP2C9 substrate | + | 0.6154 | 61.54% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.9744 | 97.44% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.8143 | 81.43% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.8084 | 80.84% |
| CYP2C8 inhibition | - | 0.7930 | 79.30% |
| CYP inhibitory promiscuity | - | 0.8720 | 87.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4894 | 48.94% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9751 | 97.51% |
| Skin irritation | - | 0.8054 | 80.54% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5165 | 51.65% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5068 | 50.68% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6358 | 63.58% |
| Acute Oral Toxicity (c) | III | 0.6546 | 65.46% |
| Estrogen receptor binding | + | 0.7763 | 77.63% |
| Androgen receptor binding | + | 0.6284 | 62.84% |
| Thyroid receptor binding | - | 0.5910 | 59.10% |
| Glucocorticoid receptor binding | + | 0.6111 | 61.11% |
| Aromatase binding | - | 0.6958 | 69.58% |
| PPAR gamma | + | 0.6190 | 61.90% |
| Honey bee toxicity | - | 0.9231 | 92.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7840 | 78.40% |
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 | 99.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.35% | 83.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.84% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.63% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.44% | 94.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.24% | 98.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.75% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.16% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.92% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.55% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.03% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.38% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.72% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.45% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.12% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.38% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163067447 |
| LOTUS | LTS0061460 |
| wikiData | Q105105122 |