2,5-Dihydroxy-4-imino-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylic acid
| Internal ID | 3bcf18c5-7cb8-4db4-af0b-58ca1feea58b |
| Taxonomy | Organic acids and derivatives > Vinylogous acids |
| IUPAC Name | 2,5-dihydroxy-4-imino-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylic acid |
| SMILES (Canonical) | C12C(C(=N)C(=C(C1O2)O)C(=O)O)O |
| SMILES (Isomeric) | C12C(C(=N)C(=C(C1O2)O)C(=O)O)O |
| InChI | InChI=1S/C7H7NO5/c8-2-1(7(11)12)3(9)5-6(13-5)4(2)10/h4-6,8-10H,(H,11,12) |
| InChI Key | IFMVUTNKEOCTHY-UHFFFAOYSA-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) | 114.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,5-Dihydroxy-4-imino-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/25-dihydroxy-4-imino-7-oxabicyclo410hept-2-ene-3-carboxylic-acid.jpg "2D Structure of 2,5-Dihydroxy-4-imino-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7114 | 71.14% |
| Caco-2 | - | 0.9565 | 95.65% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.3830 | 38.30% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9668 | 96.68% |
| P-glycoprotein inhibitior | - | 0.9392 | 93.92% |
| P-glycoprotein substrate | - | 0.9682 | 96.82% |
| CYP3A4 substrate | - | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.6188 | 61.88% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.9149 | 91.49% |
| CYP2C9 inhibition | - | 0.9008 | 90.08% |
| CYP2C19 inhibition | - | 0.7410 | 74.10% |
| CYP2D6 inhibition | - | 0.9013 | 90.13% |
| CYP1A2 inhibition | - | 0.7553 | 75.53% |
| CYP2C8 inhibition | - | 0.9114 | 91.14% |
| CYP inhibitory promiscuity | - | 0.9006 | 90.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.5915 | 59.15% |
| Skin irritation | - | 0.6577 | 65.77% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7901 | 79.01% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7507 | 75.07% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.4304 | 43.04% |
| Estrogen receptor binding | - | 0.6151 | 61.51% |
| Androgen receptor binding | - | 0.6957 | 69.57% |
| Thyroid receptor binding | - | 0.5055 | 50.55% |
| Glucocorticoid receptor binding | - | 0.6063 | 60.63% |
| Aromatase binding | - | 0.7955 | 79.55% |
| PPAR gamma | + | 0.6000 | 60.00% |
| Honey bee toxicity | - | 0.9114 | 91.14% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.6679 | 66.79% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.35% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.51% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.86% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.20% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.18% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139589136 |
| LOTUS | LTS0210853 |
| wikiData | Q105112253 |