Agelenotoxin 448
| Internal ID | 39400324-218a-4f27-b449-a0a4a6a88efc |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | N-[3-[3-[4-(3-aminopropylamino)butylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H40N6O3/c24-9-4-12-25-10-1-2-11-26-13-5-15-29(32)16-6-14-27-22(31)17-19-18-28-20-7-3-8-21(30)23(19)20/h3,7-8,18,25-26,28,30,32H,1-2,4-6,9-17,24H2,(H,27,31) |
| InChI Key | FSGGDDPNTYEPDY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H40N6O3 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.31618916 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 18 |
| 128550-00-5 |
| Agelenotoxin 448 |
| DTXSID20155925 |
| N-(3-{[3-({4-[(3-AMINOPROPYL)AMINO]BUTYL}AMINO)PROPYL](HYDROXY)AMINO}PROPYL)-2-(4-HYDROXY-1H-INDOL-3-YL)ACETAMIDE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.8790 | 87.90% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5944 | 59.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6177 | 61.77% |
| P-glycoprotein inhibitior | - | 0.5172 | 51.72% |
| P-glycoprotein substrate | + | 0.7637 | 76.37% |
| CYP3A4 substrate | + | 0.6058 | 60.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7250 | 72.50% |
| CYP3A4 inhibition | - | 0.7046 | 70.46% |
| CYP2C9 inhibition | - | 0.8476 | 84.76% |
| CYP2C19 inhibition | - | 0.7816 | 78.16% |
| CYP2D6 inhibition | - | 0.8033 | 80.33% |
| CYP1A2 inhibition | - | 0.7471 | 74.71% |
| CYP2C8 inhibition | - | 0.6225 | 62.25% |
| CYP inhibitory promiscuity | + | 0.5638 | 56.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5024 | 50.24% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5441 | 54.41% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8532 | 85.32% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7889 | 78.89% |
| Acute Oral Toxicity (c) | III | 0.5988 | 59.88% |
| Estrogen receptor binding | + | 0.7129 | 71.29% |
| Androgen receptor binding | - | 0.5481 | 54.81% |
| Thyroid receptor binding | + | 0.6224 | 62.24% |
| Glucocorticoid receptor binding | + | 0.5734 | 57.34% |
| Aromatase binding | + | 0.6960 | 69.60% |
| PPAR gamma | + | 0.6989 | 69.89% |
| Honey bee toxicity | - | 0.9042 | 90.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7861 | 78.61% |
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 | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.64% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 96.58% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 93.78% | 82.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 91.12% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.55% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.39% | 88.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.34% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.05% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.10% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.23% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.02% | 89.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.85% | 98.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.03% | 93.18% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.51% | 85.49% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.72% | 91.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.64% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.21% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.71% | 92.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.05% | 94.00% |
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 | 182911 |
| LOTUS | LTS0191357 |
| wikiData | Q83023917 |