4-Hydroxy-8-(methylideneamino)-1-oxaspiro[4.4]non-8-en-2-one
| Internal ID | 90cc7764-2cd7-41b9-bf04-2d0049844aed |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 4-hydroxy-8-(methylideneamino)-1-oxaspiro[4.4]non-8-en-2-one |
| SMILES (Canonical) | C=NC1=CC2(CC1)C(CC(=O)O2)O |
| SMILES (Isomeric) | C=NC1=CC2(CC1)C(CC(=O)O2)O |
| InChI | InChI=1S/C9H11NO3/c1-10-6-2-3-9(5-6)7(11)4-8(12)13-9/h5,7,11H,1-4H2 |
| InChI Key | GPTNPBVWXBRRPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H11NO3 |
| Molecular Weight | 181.19 g/mol |
| Exact Mass | 181.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-8-(methylideneamino)-1-oxaspiro[4.4]non-8-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-8-methylideneamino-1-oxaspiro44non-8-en-2-one.jpg "2D Structure of 4-Hydroxy-8-(methylideneamino)-1-oxaspiro[4.4]non-8-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9656 | 96.56% |
| Caco-2 | + | 0.5281 | 52.81% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6166 | 61.66% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9685 | 96.85% |
| P-glycoprotein inhibitior | - | 0.9754 | 97.54% |
| P-glycoprotein substrate | - | 0.9397 | 93.97% |
| CYP3A4 substrate | + | 0.5206 | 52.06% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8384 | 83.84% |
| CYP3A4 inhibition | - | 0.9504 | 95.04% |
| CYP2C9 inhibition | - | 0.8748 | 87.48% |
| CYP2C19 inhibition | - | 0.8232 | 82.32% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.7583 | 75.83% |
| CYP2C8 inhibition | - | 0.8931 | 89.31% |
| CYP inhibitory promiscuity | - | 0.9581 | 95.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5152 | 51.52% |
| Eye corrosion | - | 0.9531 | 95.31% |
| Eye irritation | + | 0.9168 | 91.68% |
| Skin irritation | - | 0.6988 | 69.88% |
| Skin corrosion | - | 0.8804 | 88.04% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6252 | 62.52% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7703 | 77.03% |
| skin sensitisation | - | 0.7674 | 76.74% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5888 | 58.88% |
| Acute Oral Toxicity (c) | III | 0.5782 | 57.82% |
| Estrogen receptor binding | - | 0.7752 | 77.52% |
| Androgen receptor binding | - | 0.5744 | 57.44% |
| Thyroid receptor binding | - | 0.8218 | 82.18% |
| Glucocorticoid receptor binding | - | 0.4887 | 48.87% |
| Aromatase binding | - | 0.7179 | 71.79% |
| PPAR gamma | - | 0.6655 | 66.55% |
| Honey bee toxicity | - | 0.7993 | 79.93% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4500 | 45.00% |
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 | 97.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.48% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.02% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.70% | 98.95% |
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 | 15060424 |
| LOTUS | LTS0006729 |
| wikiData | Q105015171 |