(6-Acetamido-5-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-methylbutanoate
| Internal ID | e31edcf8-a44a-4e33-8b8a-3b2afcf331c5 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (6-acetamido-5-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H21NO6/c1-6(2)4-9(16)19-8-5-18-12-10(14-7(3)15)13(17)20-11(8)12/h6,8,10-13,17H,4-5H2,1-3H3,(H,14,15) |
| InChI Key | XACKKSAZFKSCJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H21NO6 |
| Molecular Weight | 287.31 g/mol |
| Exact Mass | 287.13688739 g/mol |
| Topological Polar Surface Area (TPSA) | 94.10 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (6-Acetamido-5-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6-acetamido-5-hydroxy-233a566a-hexahydrofuro32-bfuran-3-yl-3-methylbutanoate.jpg "2D Structure of (6-Acetamido-5-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5061 | 50.61% |
| Caco-2 | - | 0.6187 | 61.87% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6489 | 64.89% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.7911 | 79.11% |
| OATP1B3 inhibitior | + | 0.9101 | 91.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7271 | 72.71% |
| P-glycoprotein inhibitior | - | 0.8728 | 87.28% |
| P-glycoprotein substrate | - | 0.6020 | 60.20% |
| CYP3A4 substrate | + | 0.6058 | 60.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8672 | 86.72% |
| CYP3A4 inhibition | - | 0.9497 | 94.97% |
| CYP2C9 inhibition | - | 0.9183 | 91.83% |
| CYP2C19 inhibition | - | 0.9444 | 94.44% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.9102 | 91.02% |
| CYP2C8 inhibition | - | 0.9141 | 91.41% |
| CYP inhibitory promiscuity | - | 0.9602 | 96.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.6145 | 61.45% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9776 | 97.76% |
| Skin irritation | - | 0.8209 | 82.09% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7130 | 71.30% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5919 | 59.19% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6473 | 64.73% |
| Acute Oral Toxicity (c) | III | 0.5810 | 58.10% |
| Estrogen receptor binding | - | 0.6157 | 61.57% |
| Androgen receptor binding | - | 0.7377 | 73.77% |
| Thyroid receptor binding | + | 0.5170 | 51.70% |
| Glucocorticoid receptor binding | - | 0.6495 | 64.95% |
| Aromatase binding | - | 0.7519 | 75.19% |
| PPAR gamma | - | 0.8085 | 80.85% |
| Honey bee toxicity | - | 0.7377 | 73.77% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6676 | 66.76% |
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 |
|---|---|---|---|---|
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.99% | 97.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.98% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.38% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.04% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.83% | 90.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.76% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.53% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.22% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.35% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.04% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.52% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.71% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.31% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.63% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.78% | 90.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.52% | 97.06% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.43% | 89.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.10% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72785524 |
| LOTUS | LTS0020462 |
| wikiData | Q104200792 |