2-(3-amino-5-oxooxolan-2-yl)-2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]acetamide
| Internal ID | d57d1133-fe0c-4f93-83be-33774cd6de58 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 2-(3-amino-5-oxooxolan-2-yl)-2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]acetamide |
| SMILES (Canonical) | CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C3C(CC(=O)O3)N)O |
| SMILES (Isomeric) | CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C3C(CC(=O)O3)N)O |
| InChI | InChI=1S/C20H26N2O7/c1-9(2)6-12(22-19(26)17(25)18-11(21)8-15(24)29-18)14-7-10-4-3-5-13(23)16(10)20(27)28-14/h3-5,9,11-12,14,17-18,23,25H,6-8,21H2,1-2H3,(H,22,26) |
| InChI Key | HVZSDRPOEPOHHS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26N2O7 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.17400117 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEBI:206074 |
| 2-(3-amino-5-oxooxolan-2-yl)-2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]acetamide |
![2D Structure of 2-(3-amino-5-oxooxolan-2-yl)-2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/3caa7cf0-85df-11ee-8bae-8bece367c1b5.jpg "2D Structure of 2-(3-amino-5-oxooxolan-2-yl)-2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5572 | 55.72% |
| Caco-2 | - | 0.7367 | 73.67% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4320 | 43.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.8646 | 86.46% |
| OCT2 inhibitior | - | 0.9567 | 95.67% |
| BSEP inhibitior | - | 0.6997 | 69.97% |
| P-glycoprotein inhibitior | - | 0.6066 | 60.66% |
| P-glycoprotein substrate | + | 0.7439 | 74.39% |
| CYP3A4 substrate | + | 0.6292 | 62.92% |
| CYP2C9 substrate | + | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8002 | 80.02% |
| CYP3A4 inhibition | - | 0.9054 | 90.54% |
| CYP2C9 inhibition | - | 0.8945 | 89.45% |
| CYP2C19 inhibition | - | 0.8724 | 87.24% |
| CYP2D6 inhibition | - | 0.9021 | 90.21% |
| CYP1A2 inhibition | - | 0.9123 | 91.23% |
| CYP2C8 inhibition | - | 0.7100 | 71.00% |
| CYP inhibitory promiscuity | - | 0.8465 | 84.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4497 | 44.97% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9793 | 97.93% |
| Skin irritation | - | 0.8072 | 80.72% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5860 | 58.60% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6497 | 64.97% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.5684 | 56.84% |
| Estrogen receptor binding | + | 0.7669 | 76.69% |
| Androgen receptor binding | + | 0.6496 | 64.96% |
| Thyroid receptor binding | - | 0.5564 | 55.64% |
| Glucocorticoid receptor binding | + | 0.6604 | 66.04% |
| Aromatase binding | - | 0.6375 | 63.75% |
| PPAR gamma | + | 0.6804 | 68.04% |
| Honey bee toxicity | - | 0.8910 | 89.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5953 | 59.53% |
| Fish aquatic toxicity | + | 0.8426 | 84.26% |
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 | 98.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.72% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.30% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.48% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.47% | 90.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.32% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.95% | 90.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.89% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.62% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.37% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.91% | 92.29% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.93% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.72% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.60% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.21% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.17% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12806579 |
| LOTUS | LTS0099559 |
| wikiData | Q77514629 |