alpha-Agatoxin AG 468
| Internal ID | d7501a62-a863-40af-98b5-d6eee002fb51 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2,5-dihydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H44N6O4/c24-9-3-12-25-10-1-2-11-26-13-4-14-27-15-5-17-29(33)18-6-16-28-23(32)21-19-20(30)7-8-22(21)31/h7-8,19,25-27,30-31,33H,1-6,9-18,24H2,(H,28,32) |
| InChI Key | QBHKCXPTYJQDLE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H44N6O4 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.34240391 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 21 |
| 128549-99-5 |
| Agel 468 |
| DTXSID60155924 |
| Benzamide, N-(20-amino-4-hydroxy-4,8,12,17-tetraazaeicos-1-yl)-2,5-dihydroxy- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9349 | 93.49% |
| Caco-2 | - | 0.8855 | 88.55% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7502 | 75.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7870 | 78.70% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.8894 | 88.94% |
| CYP3A4 substrate | - | 0.5075 | 50.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7730 | 77.30% |
| CYP3A4 inhibition | + | 0.5333 | 53.33% |
| CYP2C9 inhibition | - | 0.8585 | 85.85% |
| CYP2C19 inhibition | - | 0.8196 | 81.96% |
| CYP2D6 inhibition | - | 0.7732 | 77.32% |
| CYP1A2 inhibition | - | 0.7497 | 74.97% |
| CYP2C8 inhibition | - | 0.7851 | 78.51% |
| CYP inhibitory promiscuity | - | 0.8936 | 89.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6018 | 60.18% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7531 | 75.31% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8400 | 84.00% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8628 | 86.28% |
| Acute Oral Toxicity (c) | III | 0.6363 | 63.63% |
| Estrogen receptor binding | + | 0.6322 | 63.22% |
| Androgen receptor binding | + | 0.6391 | 63.91% |
| Thyroid receptor binding | + | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | - | 0.5666 | 56.66% |
| Aromatase binding | + | 0.6386 | 63.86% |
| PPAR gamma | + | 0.6256 | 62.56% |
| Honey bee toxicity | - | 0.9324 | 93.24% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.6242 | 62.42% |
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 | 98.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.43% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.61% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.41% | 94.73% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.21% | 80.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.11% | 90.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.05% | 95.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.55% | 93.18% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.23% | 94.01% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.88% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.83% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.81% | 98.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.61% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.16% | 82.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 182910 |
| LOTUS | LTS0053902 |
| wikiData | Q83023916 |