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-hydroxyhexadec-9-enamide
| Internal ID | d9dd3c57-3b5f-43a0-a7df-c52c4abb385f |
| 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-hydroxyhexadec-9-enamide |
| SMILES (Canonical) | CCCCCCC=CCCCCCC(CC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1CCCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CCCCN)CCCCN)CCCCN)O |
| SMILES (Isomeric) | CCCCCCC=CCCCCCC(CC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1CCCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CCCCN)CCCCN)CCCCN)O |
| InChI | InChI=1S/C54H103N15O9/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/h7-8,39-45,70H,2-6,9-38,55-58H2,1H3,(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 | OMDQQPKXUMWXIB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H103N15O9 |
| Molecular Weight | 1106.50 g/mol |
| Exact Mass | 1105.80631992 g/mol |
| Topological Polar Surface Area (TPSA) | 422.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.11 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 38 |
| 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-hydroxyhexadec-9-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/dcb45480-81bb-11ee-9cbf-af5dd20ef566.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-hydroxyhexadec-9-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7045 | 70.45% |
| Caco-2 | - | 0.8579 | 85.79% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6282 | 62.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8428 | 84.28% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9096 | 90.96% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.8532 | 85.32% |
| CYP3A4 substrate | + | 0.7002 | 70.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7991 | 79.91% |
| CYP3A4 inhibition | - | 0.9533 | 95.33% |
| CYP2C9 inhibition | - | 0.8826 | 88.26% |
| CYP2C19 inhibition | - | 0.8641 | 86.41% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | - | 0.8826 | 88.26% |
| CYP2C8 inhibition | + | 0.5922 | 59.22% |
| CYP inhibitory promiscuity | - | 0.9946 | 99.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6024 | 60.24% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.8970 | 89.70% |
| Skin irritation | - | 0.7438 | 74.38% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.6248 | 62.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3649 | 36.49% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6435 | 64.35% |
| Acute Oral Toxicity (c) | III | 0.6527 | 65.27% |
| Estrogen receptor binding | + | 0.7507 | 75.07% |
| Androgen receptor binding | + | 0.7005 | 70.05% |
| Thyroid receptor binding | + | 0.5419 | 54.19% |
| Glucocorticoid receptor binding | + | 0.5410 | 54.10% |
| Aromatase binding | + | 0.6606 | 66.06% |
| PPAR gamma | + | 0.6731 | 67.31% |
| Honey bee toxicity | - | 0.8113 | 81.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6737 | 67.37% |
| Fish aquatic toxicity | - | 0.5941 | 59.41% |
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 | 99.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.52% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.41% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.31% | 89.63% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.00% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.88% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 96.00% | 92.88% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 95.48% | 96.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.32% | 99.35% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.18% | 97.29% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.56% | 94.66% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.01% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.12% | 98.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.07% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.74% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.48% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 92.29% | 90.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.05% | 93.10% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 91.69% | 94.55% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.43% | 93.18% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.11% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.67% | 93.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.50% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.91% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.28% | 90.08% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.84% | 96.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.81% | 96.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.10% | 88.42% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.47% | 89.33% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 87.35% | 99.52% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.03% | 89.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.68% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.45% | 95.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.29% | 91.81% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.92% | 93.00% |
| CHEMBL204 | P00734 | Thrombin | 85.77% | 96.01% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.74% | 93.03% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.50% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.41% | 96.47% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 85.20% | 98.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.06% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.96% | 95.58% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 84.40% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.33% | 90.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.21% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.07% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.76% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.52% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.38% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.32% | 92.32% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.12% | 80.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 82.70% | 98.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.05% | 96.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.80% | 96.90% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.75% | 80.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.46% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.23% | 91.19% |
| CHEMBL1801 | P00747 | Plasminogen | 80.70% | 92.44% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.36% | 97.64% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.18% | 86.67% |
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 | 76029959 |
| LOTUS | LTS0055316 |
| wikiData | Q104193501 |