(1S,5S,6S)-4-amino-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
| Internal ID | 3d3cf04f-43a5-4fbb-b112-36fd73cf2abc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,5S,6S)-4-amino-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H7NO5/c8-2-1(7(11)12)3(9)5-6(13-5)4(2)10/h4-6,10H,8H2,(H,11,12)/t4-,5+,6-/m0/s1 |
| InChI Key | ATFAXYSVQZKZQN-JKUQZMGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H7NO5 |
| Molecular Weight | 185.13 g/mol |
| Exact Mass | 185.03242232 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -2.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,5S,6S)-4-amino-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1s5s6s-4-amino-5-hydroxy-2-oxo-7-oxabicyclo410hept-3-ene-3-carboxylic-acid.jpg "2D Structure of (1S,5S,6S)-4-amino-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6903 | 69.03% |
| Caco-2 | - | 0.9832 | 98.32% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4476 | 44.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9341 | 93.41% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9818 | 98.18% |
| P-glycoprotein inhibitior | - | 0.9715 | 97.15% |
| P-glycoprotein substrate | - | 0.9637 | 96.37% |
| CYP3A4 substrate | - | 0.6531 | 65.31% |
| CYP2C9 substrate | - | 0.7972 | 79.72% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.9316 | 93.16% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.7377 | 73.77% |
| CYP2D6 inhibition | - | 0.9026 | 90.26% |
| CYP1A2 inhibition | - | 0.8193 | 81.93% |
| CYP2C8 inhibition | - | 0.9660 | 96.60% |
| CYP inhibitory promiscuity | - | 0.9555 | 95.55% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.5817 | 58.17% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.5882 | 58.82% |
| Skin irritation | - | 0.7207 | 72.07% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8587 | 85.87% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7158 | 71.58% |
| skin sensitisation | - | 0.8129 | 81.29% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6946 | 69.46% |
| Acute Oral Toxicity (c) | III | 0.4674 | 46.74% |
| Estrogen receptor binding | - | 0.7271 | 72.71% |
| Androgen receptor binding | - | 0.7326 | 73.26% |
| Thyroid receptor binding | - | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | - | 0.7251 | 72.51% |
| Aromatase binding | - | 0.8990 | 89.90% |
| PPAR gamma | - | 0.6637 | 66.37% |
| Honey bee toxicity | - | 0.9435 | 94.35% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.4395 | 43.95% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.93% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.08% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.90% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.58% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3051963 |
| LOTUS | LTS0024438 |
| wikiData | Q83095289 |