(2S)-1-[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-2-methylbutanoyl]amino]propanoylamino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-N-[(2S)-1-[[1-(2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide
| Internal ID | 003adcbd-3674-451c-b3e4-f870d577b99e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-1-[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-2-methylbutanoyl]amino]propanoylamino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-N-[(2S)-1-[[1-(2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C71H122N16O14/c1-22-68(18,83-61(100)70(20,24-3)77-52(91)47-32-28-40-86(47)45(7)88)58(97)72-35-34-49(89)73-42-50(90)75-63(8,9)54(93)78-66(14,15)57(96)82-71(21,25-4)60(99)81-65(12,13)55(94)79-64(10,11)56(95)80-67(16,17)62(101)87-39-27-26-31-48(87)53(92)76-69(19,23-2)59(98)74-46(41-44(5)6)43-85-38-30-37-84-36-29-33-51(84)85/h37,44,46-48,51H,22-36,38-43H2,1-21H3,(H11-,72,73,74,75,76,77,78,79,80,81,82,83,89,90,91,92,93,94,95,96,97,98,99,100)/p+1/t46?,47-,48-,51?,68-,69-,70-,71-/m0/s1 |
| InChI Key | NJRDQACGKZSDKZ-LSPQCVBPSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C71H123N16O14+ |
| Molecular Weight | 1424.80 g/mol |
| Exact Mass | 1423.94046766 g/mol |
| Topological Polar Surface Area (TPSA) | 396.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 34 |
| There are no found synonyms. |
![2D Structure of (2S)-1-[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-2-methylbutanoyl]amino]propanoylamino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-N-[(2S)-1-[[1-(2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/7cf3b710-8646-11ee-8ea9-cd840ff2f009.jpg "2D Structure of (2S)-1-[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-2-methylbutanoyl]amino]propanoylamino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-N-[(2S)-1-[[1-(2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8016 | 80.16% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6376 | 63.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9707 | 97.07% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.8042 | 80.42% |
| CYP3A4 substrate | + | 0.7308 | 73.08% |
| CYP2C9 substrate | - | 0.5996 | 59.96% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.8332 | 83.32% |
| CYP2C9 inhibition | - | 0.7100 | 71.00% |
| CYP2C19 inhibition | - | 0.7304 | 73.04% |
| CYP2D6 inhibition | - | 0.8530 | 85.30% |
| CYP1A2 inhibition | - | 0.8592 | 85.92% |
| CYP2C8 inhibition | + | 0.7317 | 73.17% |
| CYP inhibitory promiscuity | - | 0.9388 | 93.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9000 | 90.00% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6417 | 64.17% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8490 | 84.90% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8079 | 80.79% |
| Acute Oral Toxicity (c) | III | 0.6044 | 60.44% |
| Estrogen receptor binding | + | 0.5359 | 53.59% |
| Androgen receptor binding | + | 0.7632 | 76.32% |
| Thyroid receptor binding | + | 0.6947 | 69.47% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | + | 0.7773 | 77.73% |
| PPAR gamma | + | 0.7572 | 75.72% |
| Honey bee toxicity | - | 0.7490 | 74.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7585 | 75.85% |
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 | 99.67% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.56% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.05% | 98.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.30% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.78% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.62% | 98.10% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.16% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.94% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.75% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.60% | 95.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.59% | 82.69% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.15% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.89% | 91.19% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.32% | 89.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.19% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.72% | 93.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.88% | 100.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 89.56% | 97.50% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 88.80% | 94.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.75% | 96.47% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 88.54% | 88.81% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.39% | 94.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.88% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.50% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.00% | 97.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.86% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.56% | 89.63% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.48% | 90.93% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.82% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.80% | 90.71% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.51% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.11% | 93.03% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.88% | 97.64% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.59% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.89% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.64% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.14% | 95.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.92% | 92.50% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.35% | 96.39% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.30% | 96.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.00% | 95.34% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.97% | 91.65% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.25% | 94.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.72% | 99.18% |
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.
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| There are no matching plants. |
| PubChem | 100987483 |
| LOTUS | LTS0042046 |
| wikiData | Q105180282 |