4,6-dihydroxy-2-methoxy-3-methylidene-10-[(E)-prop-1-enyl]-2-azaspiro[4.5]dec-8-ene-1,7-dione
| Internal ID | b8b643c1-6bf5-4070-97fa-51e620e9152e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 4,6-dihydroxy-2-methoxy-3-methylidene-10-[(E)-prop-1-enyl]-2-azaspiro[4.5]dec-8-ene-1,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H17NO5/c1-4-5-9-6-7-10(16)12(18)14(9)11(17)8(2)15(20-3)13(14)19/h4-7,9,11-12,17-18H,2H2,1,3H3/b5-4+ |
| InChI Key | IZIUIMGSUYFOMQ-SNAWJCMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H17NO5 |
| Molecular Weight | 279.29 g/mol |
| Exact Mass | 279.11067264 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4,6-dihydroxy-2-methoxy-3-methylidene-10-[(E)-prop-1-enyl]-2-azaspiro[4.5]dec-8-ene-1,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/46-dihydroxy-2-methoxy-3-methylidene-10-e-prop-1-enyl-2-azaspiro45dec-8-ene-17-dione.jpg "2D Structure of 4,6-dihydroxy-2-methoxy-3-methylidene-10-[(E)-prop-1-enyl]-2-azaspiro[4.5]dec-8-ene-1,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8406 | 84.06% |
| Caco-2 | - | 0.5910 | 59.10% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4457 | 44.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8743 | 87.43% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8923 | 89.23% |
| P-glycoprotein inhibitior | - | 0.9000 | 90.00% |
| P-glycoprotein substrate | - | 0.8344 | 83.44% |
| CYP3A4 substrate | + | 0.5631 | 56.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.9449 | 94.49% |
| CYP2C9 inhibition | - | 0.7948 | 79.48% |
| CYP2C19 inhibition | - | 0.7940 | 79.40% |
| CYP2D6 inhibition | - | 0.8904 | 89.04% |
| CYP1A2 inhibition | - | 0.7641 | 76.41% |
| CYP2C8 inhibition | - | 0.8944 | 89.44% |
| CYP inhibitory promiscuity | - | 0.8677 | 86.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5138 | 51.38% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | - | 0.9367 | 93.67% |
| Skin irritation | - | 0.7602 | 76.02% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7769 | 77.69% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6190 | 61.90% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6757 | 67.57% |
| Acute Oral Toxicity (c) | III | 0.5526 | 55.26% |
| Estrogen receptor binding | - | 0.6263 | 62.63% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6448 | 64.48% |
| Glucocorticoid receptor binding | - | 0.4656 | 46.56% |
| Aromatase binding | - | 0.5069 | 50.69% |
| PPAR gamma | - | 0.5380 | 53.80% |
| Honey bee toxicity | - | 0.7760 | 77.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6474 | 64.74% |
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 | 96.08% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.31% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.86% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 14357339 |
| LOTUS | LTS0212550 |
| wikiData | Q105123233 |