N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-[[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]pentan-2-yl]amino]-2-oxoethyl]-3-hydroxyhexadecanamide
| Internal ID | 8202629a-385a-4ec9-a2a3-b8d80c8d97d1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-[[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]pentan-2-yl]amino]-2-oxoethyl]-3-hydroxyhexadecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H105N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-24-39(70)37-46(71)63-38-47(72)64-41(30-23-36-62-54(59)60)49(74)66-45-29-17-22-35-61-48(73)40(25-13-18-31-55)65-50(75)42(26-14-19-32-56)67-51(76)43(27-15-20-33-57)68-52(77)44(69-53(45)78)28-16-21-34-58/h39-45,70H,2-38,55-58H2,1H3,(H,61,73)(H,63,71)(H,64,72)(H,65,75)(H,66,74)(H,67,76)(H,68,77)(H,69,78)(H4,59,60,62) |
| InChI Key | OGEUBMFDYZFRJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H105N15O9 |
| Molecular Weight | 1108.50 g/mol |
| Exact Mass | 1107.82196999 g/mol |
| Topological Polar Surface Area (TPSA) | 422.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 39 |
| There are no found synonyms. |
![2D Structure of N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-[[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]pentan-2-yl]amino]-2-oxoethyl]-3-hydroxyhexadecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/9fe7e320-80af-11ee-bb7c-a50ef685f6a5.jpg "2D Structure of N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-[[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]pentan-2-yl]amino]-2-oxoethyl]-3-hydroxyhexadecanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6315 | 63.15% |
| Caco-2 | - | 0.8579 | 85.79% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5856 | 58.56% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8708 | 87.08% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9182 | 91.82% |
| P-glycoprotein inhibitior | + | 0.7414 | 74.14% |
| P-glycoprotein substrate | + | 0.8695 | 86.95% |
| CYP3A4 substrate | + | 0.6883 | 68.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7747 | 77.47% |
| CYP3A4 inhibition | - | 0.9717 | 97.17% |
| CYP2C9 inhibition | - | 0.8954 | 89.54% |
| CYP2C19 inhibition | - | 0.8752 | 87.52% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.8957 | 89.57% |
| CYP2C8 inhibition | + | 0.5394 | 53.94% |
| CYP inhibitory promiscuity | - | 0.9961 | 99.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6175 | 61.75% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.7514 | 75.14% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.5848 | 58.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3716 | 37.16% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7157 | 71.57% |
| Acute Oral Toxicity (c) | III | 0.6634 | 66.34% |
| Estrogen receptor binding | + | 0.7456 | 74.56% |
| Androgen receptor binding | + | 0.6764 | 67.64% |
| Thyroid receptor binding | + | 0.5339 | 53.39% |
| Glucocorticoid receptor binding | - | 0.4635 | 46.35% |
| Aromatase binding | + | 0.6739 | 67.39% |
| PPAR gamma | + | 0.6720 | 67.20% |
| Honey bee toxicity | - | 0.8320 | 83.20% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6537 | 65.37% |
| Fish aquatic toxicity | - | 0.7584 | 75.84% |
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 | 99.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.40% | 89.63% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.33% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.23% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.32% | 92.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.88% | 97.29% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 94.87% | 90.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.78% | 97.23% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.74% | 96.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.60% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.96% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.84% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.70% | 94.66% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.63% | 99.35% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.12% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.71% | 98.05% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.58% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.94% | 93.10% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.91% | 93.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.74% | 100.00% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 91.42% | 94.55% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.51% | 88.42% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.38% | 93.56% |
| CHEMBL204 | P00734 | Thrombin | 89.84% | 96.01% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.37% | 89.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.01% | 90.17% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 88.96% | 99.52% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.88% | 100.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.84% | 96.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.09% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.82% | 82.69% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.56% | 82.86% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.03% | 93.03% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 86.77% | 98.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.64% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.58% | 90.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.13% | 91.81% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 86.10% | 97.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.02% | 95.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.01% | 80.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.88% | 89.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.81% | 97.25% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.83% | 80.71% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 83.66% | 98.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.98% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.88% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.45% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.26% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.24% | 94.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.23% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.69% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.00% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.43% | 96.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.24% | 97.64% |
| CHEMBL1801 | P00747 | Plasminogen | 80.00% | 92.44% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 76029960 |
| LOTUS | LTS0006276 |
| wikiData | Q104193339 |