Helvamide
| Internal ID | 711cbcb2-4c24-4da0-88cb-e40a65b51603 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 1-[(5Z)-4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]piperazin-1-yl]ethanone |
| SMILES (Canonical) | CC(=O)N1CC(=CC2=CC3=C(C(=C2)OC)OCO3)N(CC1CC4=CC=CC=C4)C(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CC(=O)N1C/C(=C/C2=CC3=C(C(=C2)OC)OCO3)/N(CC1CC4=CC=CC=C4)C(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C29H28N2O5/c1-20(32)30-17-25(14-22-15-26(34-2)28-27(16-22)35-19-36-28)31(29(33)23-11-7-4-8-12-23)18-24(30)13-21-9-5-3-6-10-21/h3-12,14-16,24H,13,17-19H2,1-2H3/b25-14- |
| InChI Key | NOOJBZHDPURBGQ-QFEZKATASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H28N2O5 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9420 | 94.20% |
| Caco-2 | + | 0.5093 | 50.93% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4591 | 45.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9973 | 99.73% |
| P-glycoprotein inhibitior | + | 0.9691 | 96.91% |
| P-glycoprotein substrate | + | 0.5464 | 54.64% |
| CYP3A4 substrate | + | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8199 | 81.99% |
| CYP3A4 inhibition | + | 0.8956 | 89.56% |
| CYP2C9 inhibition | - | 0.6059 | 60.59% |
| CYP2C19 inhibition | + | 0.5407 | 54.07% |
| CYP2D6 inhibition | - | 0.7478 | 74.78% |
| CYP1A2 inhibition | - | 0.6344 | 63.44% |
| CYP2C8 inhibition | + | 0.5771 | 57.71% |
| CYP inhibitory promiscuity | + | 0.8271 | 82.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5432 | 54.32% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9712 | 97.12% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8564 | 85.64% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6180 | 61.80% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6400 | 64.00% |
| Acute Oral Toxicity (c) | III | 0.7249 | 72.49% |
| Estrogen receptor binding | + | 0.6464 | 64.64% |
| Androgen receptor binding | + | 0.7802 | 78.02% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8115 | 81.15% |
| Aromatase binding | - | 0.7664 | 76.64% |
| PPAR gamma | + | 0.6281 | 62.81% |
| Honey bee toxicity | - | 0.7314 | 73.14% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.40% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.57% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.40% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.64% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.44% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.46% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.40% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.80% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.77% | 92.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.44% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.11% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.78% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.19% | 91.19% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.99% | 90.20% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.75% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.35% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.60% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.01% | 90.17% |
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 | 145720671 |
| LOTUS | LTS0043073 |
| wikiData | Q105182674 |