Amycophthalazinone A
| Internal ID | 332fea0b-6925-4fd1-9126-81db5fe2f402 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Phthalazines > Phthalazinones |
| IUPAC Name | spiro[2,3-dihydrophthalazine-4,1'-cyclohexane]-1-one |
| SMILES (Canonical) | C1CCC2(CC1)C3=CC=CC=C3C(=O)NN2 |
| SMILES (Isomeric) | C1CCC2(CC1)C3=CC=CC=C3C(=O)NN2 |
| InChI | InChI=1S/C13H16N2O/c16-12-10-6-2-3-7-11(10)13(15-14-12)8-4-1-5-9-13/h2-3,6-7,15H,1,4-5,8-9H2,(H,14,16) |
| InChI Key | PUQYLUGALXEKOI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16N2O |
| Molecular Weight | 216.28 g/mol |
| Exact Mass | 216.126263138 g/mol |
| Topological Polar Surface Area (TPSA) | 41.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| spiro[2,3-dihydrophthalazine-4,1'-cyclohexane]-1-one |
| spiro(2,3-dihydrophthalazine-4,1'-cyclohexane)-1-one |
| RefChem:112395 |
| CHEBI:211003 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | + | 0.8522 | 85.22% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8317 | 83.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9177 | 91.77% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9433 | 94.33% |
| P-glycoprotein inhibitior | - | 0.9721 | 97.21% |
| P-glycoprotein substrate | - | 0.9240 | 92.40% |
| CYP3A4 substrate | - | 0.5796 | 57.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7772 | 77.72% |
| CYP3A4 inhibition | - | 0.7191 | 71.91% |
| CYP2C9 inhibition | - | 0.8243 | 82.43% |
| CYP2C19 inhibition | - | 0.5493 | 54.93% |
| CYP2D6 inhibition | - | 0.6967 | 69.67% |
| CYP1A2 inhibition | - | 0.6119 | 61.19% |
| CYP2C8 inhibition | - | 0.9288 | 92.88% |
| CYP inhibitory promiscuity | - | 0.6767 | 67.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5281 | 52.81% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.5950 | 59.50% |
| Skin irritation | - | 0.7240 | 72.40% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6099 | 60.99% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6844 | 68.44% |
| skin sensitisation | - | 0.8375 | 83.75% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4884 | 48.84% |
| Acute Oral Toxicity (c) | III | 0.5773 | 57.73% |
| Estrogen receptor binding | - | 0.6295 | 62.95% |
| Androgen receptor binding | + | 0.6296 | 62.96% |
| Thyroid receptor binding | - | 0.5967 | 59.67% |
| Glucocorticoid receptor binding | - | 0.8625 | 86.25% |
| Aromatase binding | + | 0.5192 | 51.92% |
| PPAR gamma | - | 0.5140 | 51.40% |
| Honey bee toxicity | - | 0.9492 | 94.92% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6108 | 61.08% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.93% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.82% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.58% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.79% | 98.03% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.83% | 99.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.31% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.31% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.26% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.00% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.38% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.37% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.20% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683395 |
| LOTUS | LTS0053027 |
| wikiData | Q105215235 |