Cervinin
| Internal ID | 624ac67c-a510-4352-aeca-8a974fe2c5d4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 1-[2-[[2-[[2-[[1-[2-[(2-acetamido-4-methylpentanoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-[1-[[1-[2-[[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CC(C)CC(CO)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C |
| SMILES (Isomeric) | CC(C)CC(CO)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C |
| InChI | InChI=1S/C59H102N12O13/c1-32(2)28-38(31-72)62-51(80)44(35(7)8)64-49(78)42-23-20-26-70(42)53(82)57(13,14)65-45(74)36(9)60-48(77)41-22-19-25-69(41)54(83)58(15,16)67-47(76)40(30-34(5)6)63-52(81)56(11,12)68-50(79)43-24-21-27-71(43)55(84)59(17,18)66-46(75)39(29-33(3)4)61-37(10)73/h32-36,38-44,72H,19-31H2,1-18H3,(H,60,77)(H,61,73)(H,62,80)(H,63,81)(H,64,78)(H,65,74)(H,66,75)(H,67,76)(H,68,79) |
| InChI Key | UDYHMBXAJRPIAR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C59H102N12O13 |
| Molecular Weight | 1187.50 g/mol |
| Exact Mass | 1186.76893135 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 28 |
| RefChem:124617 |
| 669048-77-5 |
| 1-(2-((2-((2-((1-(2-((2-acetamido-4-methylpentanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-2-methylpropanoyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)-N-(1-((1-(2-((1-((1-hydroxy-4-methylpentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)pyrrolidine-2-carboxamide |
| CHEBI:210952 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5705 | 57.05% |
| Caco-2 | - | 0.8579 | 85.79% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5381 | 53.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9546 | 95.46% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8557 | 85.57% |
| CYP3A4 substrate | + | 0.7031 | 70.31% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8867 | 88.67% |
| CYP2C19 inhibition | - | 0.7378 | 73.78% |
| CYP2D6 inhibition | - | 0.8786 | 87.86% |
| CYP1A2 inhibition | - | 0.8998 | 89.98% |
| CYP2C8 inhibition | - | 0.6818 | 68.18% |
| CYP inhibitory promiscuity | - | 0.9569 | 95.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7688 | 76.88% |
| Skin corrosion | - | 0.8886 | 88.86% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6766 | 67.66% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6124 | 61.24% |
| skin sensitisation | - | 0.8769 | 87.69% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5770 | 57.70% |
| Acute Oral Toxicity (c) | III | 0.6790 | 67.90% |
| Estrogen receptor binding | + | 0.6807 | 68.07% |
| Androgen receptor binding | + | 0.7509 | 75.09% |
| Thyroid receptor binding | + | 0.6172 | 61.72% |
| Glucocorticoid receptor binding | + | 0.7104 | 71.04% |
| Aromatase binding | + | 0.7102 | 71.02% |
| PPAR gamma | + | 0.7693 | 76.93% |
| Honey bee toxicity | - | 0.8623 | 86.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5234 | 52.34% |
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% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.00% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.97% | 97.25% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.65% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.96% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 96.40% | 92.12% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.40% | 96.31% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.76% | 94.66% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 94.39% | 98.94% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.26% | 96.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.25% | 98.10% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.95% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.14% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.07% | 95.71% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.42% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.35% | 91.19% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 92.33% | 87.16% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.14% | 93.67% |
| CHEMBL3468 | P55210 | Caspase-7 | 92.13% | 95.68% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 91.84% | 92.38% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.68% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.28% | 100.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 90.78% | 92.80% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.66% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.28% | 100.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 90.04% | 93.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.02% | 97.47% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.84% | 93.04% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 89.63% | 99.77% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.04% | 95.38% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.48% | 96.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.44% | 94.33% |
| CHEMBL268 | P43235 | Cathepsin K | 88.10% | 96.85% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.50% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.26% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.19% | 94.45% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 86.99% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.71% | 98.75% |
| CHEMBL267 | P12931 | Tyrosine-protein kinase SRC | 86.54% | 95.69% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.41% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.40% | 90.17% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 86.25% | 97.43% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.16% | 96.90% |
| CHEMBL4801 | P29466 | Caspase-1 | 85.89% | 96.85% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.82% | 96.95% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 85.69% | 97.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.61% | 85.14% |
| CHEMBL3691 | Q13822 | Autotaxin | 85.60% | 96.39% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.58% | 94.45% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.11% | 98.46% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 85.06% | 98.89% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 84.91% | 96.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.69% | 90.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.52% | 93.10% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.34% | 95.36% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 84.08% | 83.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.36% | 97.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.22% | 95.00% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 83.13% | 98.77% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 83.04% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.83% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.71% | 95.89% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.71% | 96.67% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.63% | 97.86% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 82.62% | 81.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.50% | 100.00% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 81.77% | 94.36% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.22% | 91.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.19% | 96.38% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.16% | 98.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72784609 |
| LOTUS | LTS0188515 |
| wikiData | Q77520476 |