5-(diaminomethylideneamino)pentyl (5S,6R,7S)-9-amino-7-undecyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate
| Internal ID | 5b4b795e-6817-4899-8aee-ce777e829e76 |
| Taxonomy | Organoheterocyclic compounds > Diazinanes |
| IUPAC Name | 5-(diaminomethylideneamino)pentyl (5S,6R,7S)-9-amino-7-undecyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H48N6O3/c1-2-3-4-5-6-7-8-9-11-15-20-21(25(16-14-19-34-25)31-24(28)30-20)22(32)33-18-13-10-12-17-29-23(26)27/h20-21H,2-19H2,1H3,(H4,26,27,29)(H3,28,30,31)/t20-,21-,25-/m0/s1 |
| InChI Key | IYTLITMPOLVVNA-WATLYSKOSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H48N6O3 |
| Molecular Weight | 480.70 g/mol |
| Exact Mass | 480.37878941 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 5-(diaminomethylideneamino)pentyl (5S,6R,7S)-9-amino-7-undecyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f06477e0-873e-11ee-8ae9-edd4b6a9602f.jpg "2D Structure of 5-(diaminomethylideneamino)pentyl (5S,6R,7S)-9-amino-7-undecyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | - | 0.7997 | 79.97% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4921 | 49.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4817 | 48.17% |
| P-glycoprotein inhibitior | - | 0.4680 | 46.80% |
| P-glycoprotein substrate | + | 0.6086 | 60.86% |
| CYP3A4 substrate | + | 0.6368 | 63.68% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8490 | 84.90% |
| CYP3A4 inhibition | - | 0.9519 | 95.19% |
| CYP2C9 inhibition | - | 0.8083 | 80.83% |
| CYP2C19 inhibition | - | 0.7467 | 74.67% |
| CYP2D6 inhibition | - | 0.8744 | 87.44% |
| CYP1A2 inhibition | - | 0.7806 | 78.06% |
| CYP2C8 inhibition | + | 0.5593 | 55.93% |
| CYP inhibitory promiscuity | - | 0.9364 | 93.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5957 | 59.57% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7449 | 74.49% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5475 | 54.75% |
| skin sensitisation | - | 0.8297 | 82.97% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7799 | 77.99% |
| Acute Oral Toxicity (c) | III | 0.5852 | 58.52% |
| Estrogen receptor binding | + | 0.6722 | 67.22% |
| Androgen receptor binding | + | 0.6899 | 68.99% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.5485 | 54.85% |
| Aromatase binding | + | 0.6228 | 62.28% |
| PPAR gamma | + | 0.5700 | 57.00% |
| Honey bee toxicity | - | 0.8570 | 85.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7934 | 79.34% |
| Fish aquatic toxicity | + | 0.7031 | 70.31% |
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 | 99.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.40% | 94.45% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 96.40% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 96.10% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.80% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.80% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.55% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.13% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.12% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.02% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.44% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.04% | 91.81% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.79% | 97.28% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.27% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.20% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.46% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.60% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.03% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44584397 |
| LOTUS | LTS0254567 |
| wikiData | Q104399674 |