2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(3-methylsulfanyl-5-oxooxolan-2-yl)acetamide
| Internal ID | 6a4c986b-0079-4ec1-a38f-050eabc90752 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(3-methylsulfanyl-5-oxooxolan-2-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27NO7S/c1-10(2)7-12(14-8-11-5-4-6-13(23)17(11)21(27)28-14)22-20(26)18(25)19-15(30-3)9-16(24)29-19/h4-6,10,12,14-15,18-19,23,25H,7-9H2,1-3H3,(H,22,26) |
| InChI Key | MNKYNHDZSCISPZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H27NO7S |
| Molecular Weight | 437.50 g/mol |
| Exact Mass | 437.15082337 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(3-methylsulfanyl-5-oxooxolan-2-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/d5923580-8388-11ee-95f3-177ab0b28cd5.jpg "2D Structure of 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(3-methylsulfanyl-5-oxooxolan-2-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7897 | 78.97% |
| Caco-2 | - | 0.7016 | 70.16% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5247 | 52.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 0.8646 | 86.46% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5759 | 57.59% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.7001 | 70.01% |
| CYP3A4 substrate | + | 0.6637 | 66.37% |
| CYP2C9 substrate | + | 0.6026 | 60.26% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.7725 | 77.25% |
| CYP2C9 inhibition | - | 0.8179 | 81.79% |
| CYP2C19 inhibition | - | 0.8152 | 81.52% |
| CYP2D6 inhibition | - | 0.8752 | 87.52% |
| CYP1A2 inhibition | - | 0.7327 | 73.27% |
| CYP2C8 inhibition | - | 0.7046 | 70.46% |
| CYP inhibitory promiscuity | - | 0.8428 | 84.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4935 | 49.35% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9752 | 97.52% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5290 | 52.90% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5247 | 52.47% |
| skin sensitisation | - | 0.8483 | 84.83% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6933 | 69.33% |
| Acute Oral Toxicity (c) | III | 0.5832 | 58.32% |
| Estrogen receptor binding | + | 0.7300 | 73.00% |
| Androgen receptor binding | + | 0.6998 | 69.98% |
| Thyroid receptor binding | - | 0.5630 | 56.30% |
| Glucocorticoid receptor binding | + | 0.6582 | 65.82% |
| Aromatase binding | - | 0.5459 | 54.59% |
| PPAR gamma | + | 0.7259 | 72.59% |
| Honey bee toxicity | - | 0.8581 | 85.81% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5353 | 53.53% |
| Fish aquatic toxicity | + | 0.9551 | 95.51% |
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 | 98.93% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.03% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.54% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.53% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.11% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.57% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.24% | 92.29% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.55% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.29% | 90.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.80% | 99.15% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.34% | 98.05% |
| CHEMBL5028 | O14672 | ADAM10 | 81.09% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.85% | 96.95% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.27% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163013628 |
| LOTUS | LTS0182255 |
| wikiData | Q105168432 |