5-(diaminomethylideneamino)pentyl (5R,6R,7S)-9-amino-7-undecyl-1-oxa-8,10-diazaspiro[4.5]dec-9-ene-6-carboxylate
| Internal ID | b3efa623-9779-4a62-8d83-91d6e7972279 |
| Taxonomy | Organoheterocyclic compounds > Diazinanes |
| IUPAC Name | 5-(diaminomethylideneamino)pentyl (5R,6R,7S)-9-amino-7-undecyl-1-oxa-8,10-diazaspiro[4.5]dec-9-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-STWLZBDKSA-N |
| Popularity | 0 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 (5R,6R,7S)-9-amino-7-undecyl-1-oxa-8,10-diazaspiro[4.5]dec-9-ene-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2b196420-863b-11ee-931a-8f50d66555e0.jpg "2D Structure of 5-(diaminomethylideneamino)pentyl (5R,6R,7S)-9-amino-7-undecyl-1-oxa-8,10-diazaspiro[4.5]dec-9-ene-6-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | - | 0.8125 | 81.25% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4921 | 49.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8811 | 88.11% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4514 | 45.14% |
| P-glycoprotein inhibitior | - | 0.4612 | 46.12% |
| P-glycoprotein substrate | + | 0.6890 | 68.90% |
| CYP3A4 substrate | + | 0.6358 | 63.58% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8456 | 84.56% |
| 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 | + | 0.4713 | 47.13% |
| 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 | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7230 | 72.30% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6350 | 63.50% |
| skin sensitisation | - | 0.8297 | 82.97% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6741 | 67.41% |
| Acute Oral Toxicity (c) | III | 0.5852 | 58.52% |
| Estrogen receptor binding | + | 0.6644 | 66.44% |
| Androgen receptor binding | + | 0.6290 | 62.90% |
| Thyroid receptor binding | + | 0.5945 | 59.45% |
| Glucocorticoid receptor binding | + | 0.5452 | 54.52% |
| Aromatase binding | + | 0.6417 | 64.17% |
| PPAR gamma | + | 0.5558 | 55.58% |
| Honey bee toxicity | - | 0.8712 | 87.12% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7634 | 76.34% |
| 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 | 99.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.01% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.53% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 95.27% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.08% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.52% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.54% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.54% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.15% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.32% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.17% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.76% | 95.89% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.60% | 90.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.64% | 91.81% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.23% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.93% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.25% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.40% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.42% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.54% | 92.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.96% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14846195 |
| LOTUS | LTS0109325 |
| wikiData | Q105122969 |