Golmaenone
| Internal ID | ade61e15-91ae-46ac-a49a-78349e817e93 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2,2-dimethyl-N-[2-[(2Z)-2-[(5S)-5-methyl-3,6-dioxopiperazin-2-ylidene]acetyl]phenyl]but-3-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21N3O4/c1-5-19(3,4)18(26)22-13-9-7-6-8-12(13)15(23)10-14-17(25)20-11(2)16(24)21-14/h5-11H,1H2,2-4H3,(H,20,25)(H,21,24)(H,22,26)/b14-10-/t11-/m0/s1 |
| InChI Key | ZKVIZFDDTVPMGB-HKLRHMNMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H21N3O4 |
| Molecular Weight | 355.40 g/mol |
| Exact Mass | 355.15320616 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 2,2-dimethyl-N-[2-[(2Z)-2-[(5S)-5-methyl-3,6-dioxopiperazin-2-ylidene]acetyl]phenyl]but-3-enamide |
| 2,2-dimethyl-N-(2-((2Z)-2-((5S)-5-methyl-3,6-dioxopiperazin-2-ylidene)acetyl)phenyl)but-3-enamide |
| RefChem:144120 |
| 745055-20-3 |
| CHEBI:207889 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9140 | 91.40% |
| Caco-2 | - | 0.6335 | 63.35% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8282 | 82.82% |
| OATP2B1 inhibitior | - | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9454 | 94.54% |
| OCT2 inhibitior | - | 0.9818 | 98.18% |
| BSEP inhibitior | + | 0.8573 | 85.73% |
| P-glycoprotein inhibitior | - | 0.5757 | 57.57% |
| P-glycoprotein substrate | - | 0.5617 | 56.17% |
| CYP3A4 substrate | + | 0.5595 | 55.95% |
| CYP2C9 substrate | - | 0.5931 | 59.31% |
| CYP2D6 substrate | - | 0.8939 | 89.39% |
| CYP3A4 inhibition | + | 0.7392 | 73.92% |
| CYP2C9 inhibition | + | 0.5684 | 56.84% |
| CYP2C19 inhibition | + | 0.6072 | 60.72% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.7970 | 79.70% |
| CYP2C8 inhibition | + | 0.6854 | 68.54% |
| CYP inhibitory promiscuity | + | 0.6554 | 65.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5329 | 53.29% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9786 | 97.86% |
| Skin irritation | - | 0.8186 | 81.86% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4188 | 41.88% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8485 | 84.85% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7737 | 77.37% |
| Acute Oral Toxicity (c) | III | 0.6255 | 62.55% |
| Estrogen receptor binding | + | 0.7413 | 74.13% |
| Androgen receptor binding | + | 0.7400 | 74.00% |
| Thyroid receptor binding | + | 0.6587 | 65.87% |
| Glucocorticoid receptor binding | + | 0.5405 | 54.05% |
| Aromatase binding | + | 0.5296 | 52.96% |
| PPAR gamma | + | 0.7844 | 78.44% |
| Honey bee toxicity | - | 0.8171 | 81.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9168 | 91.68% |
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 | 96.76% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.93% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.90% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.12% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.96% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.39% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.95% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.59% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.29% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.92% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.78% | 96.09% |
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 | 10066780 |
| LOTUS | LTS0138210 |
| wikiData | Q77489001 |