4-Amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | 2cfee787-08a3-4c39-9bc6-6a6eb7e6904f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 4-amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | C1=C(C(C2C(C1=O)(O2)CO)O)N |
| SMILES (Isomeric) | C1=C(C(C2C(C1=O)(O2)CO)O)N |
| InChI | InChI=1S/C7H9NO4/c8-3-1-4(10)7(2-9)6(12-7)5(3)11/h1,5-6,9,11H,2,8H2 |
| InChI Key | JKNVJVJEQNRUFL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H9NO4 |
| Molecular Weight | 171.15 g/mol |
| Exact Mass | 171.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 96.10 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -2.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-amino-5-hydroxy-1-hydroxymethyl-7-oxabicyclo410hept-3-en-2-one.jpg "2D Structure of 4-Amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7491 | 74.91% |
| Caco-2 | - | 0.8995 | 89.95% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5203 | 52.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9310 | 93.10% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9713 | 97.13% |
| P-glycoprotein inhibitior | - | 0.9838 | 98.38% |
| P-glycoprotein substrate | - | 0.9105 | 91.05% |
| CYP3A4 substrate | - | 0.6003 | 60.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | - | 0.9340 | 93.40% |
| CYP2C9 inhibition | - | 0.8655 | 86.55% |
| CYP2C19 inhibition | - | 0.7878 | 78.78% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | - | 0.7521 | 75.21% |
| CYP2C8 inhibition | - | 0.9693 | 96.93% |
| CYP inhibitory promiscuity | - | 0.9040 | 90.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5987 | 59.87% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.6888 | 68.88% |
| Skin irritation | - | 0.7439 | 74.39% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8866 | 88.66% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.7823 | 78.23% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6003 | 60.03% |
| Acute Oral Toxicity (c) | III | 0.5026 | 50.26% |
| Estrogen receptor binding | - | 0.8022 | 80.22% |
| Androgen receptor binding | - | 0.5687 | 56.87% |
| Thyroid receptor binding | - | 0.7727 | 77.27% |
| Glucocorticoid receptor binding | - | 0.5933 | 59.33% |
| Aromatase binding | - | 0.8719 | 87.19% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.8534 | 85.34% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.07% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.69% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.85% | 90.17% |
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| PubChem | 85119061 |
| LOTUS | LTS0092769 |
| wikiData | Q104169638 |