3,12-Dibenzyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
| Internal ID | 2af11ada-ccbc-4726-b9c0-c04924a1a4d9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3,12-dibenzyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H35N5O5/c36-26-19-31-27(37)24-13-7-15-34(24)30(40)23(18-21-11-5-2-6-12-21)33-28(38)25-14-8-16-35(25)29(39)22(32-26)17-20-9-3-1-4-10-20/h1-6,9-12,22-25H,7-8,13-19H2,(H,31,37)(H,32,36)(H,33,38) |
| InChI Key | HOYUVNRHMGMLTE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H35N5O5 |
| Molecular Weight | 545.60 g/mol |
| Exact Mass | 545.26381923 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3,12-Dibenzyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/312-dibenzyl-14101316-pentazatricyclo16300610henicosane-25111417-pentone.jpg "2D Structure of 3,12-Dibenzyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7895 | 78.95% |
| Caco-2 | - | 0.8647 | 86.47% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6497 | 64.97% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7676 | 76.76% |
| BSEP inhibitior | + | 0.9621 | 96.21% |
| P-glycoprotein inhibitior | + | 0.8595 | 85.95% |
| P-glycoprotein substrate | + | 0.6348 | 63.48% |
| CYP3A4 substrate | + | 0.5405 | 54.05% |
| CYP2C9 substrate | - | 0.6265 | 62.65% |
| CYP2D6 substrate | - | 0.7449 | 74.49% |
| CYP3A4 inhibition | - | 0.8364 | 83.64% |
| CYP2C9 inhibition | - | 0.7186 | 71.86% |
| CYP2C19 inhibition | - | 0.6211 | 62.11% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.9585 | 95.85% |
| CYP2C8 inhibition | - | 0.7046 | 70.46% |
| CYP inhibitory promiscuity | - | 0.9162 | 91.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6756 | 67.56% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9699 | 96.99% |
| Skin irritation | - | 0.7921 | 79.21% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7182 | 71.82% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6695 | 66.95% |
| skin sensitisation | - | 0.9277 | 92.77% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4873 | 48.73% |
| Acute Oral Toxicity (c) | III | 0.6491 | 64.91% |
| Estrogen receptor binding | + | 0.5722 | 57.22% |
| Androgen receptor binding | + | 0.6656 | 66.56% |
| Thyroid receptor binding | - | 0.5600 | 56.00% |
| Glucocorticoid receptor binding | - | 0.5065 | 50.65% |
| Aromatase binding | - | 0.6684 | 66.84% |
| PPAR gamma | + | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.9159 | 91.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6553 | 65.53% |
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 | 98.86% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.93% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.00% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.31% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.06% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.40% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.10% | 95.89% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 88.68% | 87.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.59% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.58% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.33% | 90.08% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.90% | 92.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.81% | 94.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.53% | 91.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.96% | 97.09% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 81.76% | 90.65% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.62% | 95.51% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.02% | 91.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.42% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.31% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76166834 |
| LOTUS | LTS0054203 |
| wikiData | Q104168070 |