N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide
| Internal ID | 3617f8f0-42c6-493b-b94d-f8e36ffc5140 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CCC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C2=CNC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)N2)CC(C)C)CC6=CC=CC=C6)C(C)C)C(C)C |
| SMILES (Isomeric) | CCC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C2=CNC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)N2)CC(C)C)CC6=CC=CC=C6)C(C)C)C(C)C |
| InChI | InChI=1S/C54H81N11O10/c1-9-33(8)44(45(55)66)61-49(70)39-20-13-23-62(39)52(73)37-29-56-43(32(6)7)54(75)64-25-15-21-40(64)48(69)60-42(31(4)5)50(71)58-36(28-34-17-11-10-12-18-34)51(72)65-26-16-22-41(65)53(74)63-24-14-19-38(63)47(68)57-35(27-30(2)3)46(67)59-37/h10-12,17-18,29-33,35-36,38-44,56H,9,13-16,19-28H2,1-8H3,(H2,55,66)(H,57,68)(H,58,71)(H,59,67)(H,60,69)(H,61,70) |
| InChI Key | SUJVRPQXYBCDBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H81N11O10 |
| Molecular Weight | 1044.30 g/mol |
| Exact Mass | 1043.61678782 g/mol |
| Topological Polar Surface Area (TPSA) | 282.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/7e701dc0-8247-11ee-8f88-bf1470d99628.jpg "2D Structure of N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9481 | 94.81% |
| Caco-2 | - | 0.8605 | 86.05% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6049 | 60.49% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8569 | 85.69% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9527 | 95.27% |
| P-glycoprotein inhibitior | + | 0.7521 | 75.21% |
| P-glycoprotein substrate | + | 0.8550 | 85.50% |
| CYP3A4 substrate | + | 0.7157 | 71.57% |
| CYP2C9 substrate | - | 0.8076 | 80.76% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.6919 | 69.19% |
| CYP2C9 inhibition | - | 0.7703 | 77.03% |
| CYP2C19 inhibition | - | 0.7692 | 76.92% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.8328 | 83.28% |
| CYP2C8 inhibition | + | 0.6652 | 66.52% |
| CYP inhibitory promiscuity | - | 0.9274 | 92.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9012 | 90.12% |
| Skin irritation | - | 0.7675 | 76.75% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3968 | 39.68% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7564 | 75.64% |
| skin sensitisation | - | 0.8736 | 87.36% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6001 | 60.01% |
| Acute Oral Toxicity (c) | III | 0.6430 | 64.30% |
| Estrogen receptor binding | + | 0.8065 | 80.65% |
| Androgen receptor binding | + | 0.7456 | 74.56% |
| Thyroid receptor binding | + | 0.5883 | 58.83% |
| Glucocorticoid receptor binding | + | 0.6613 | 66.13% |
| Aromatase binding | + | 0.6658 | 66.58% |
| PPAR gamma | + | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.7759 | 77.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5438 | 54.38% |
| Fish aquatic toxicity | + | 0.9622 | 96.22% |
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 | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.38% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.07% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.94% | 90.17% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.92% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.38% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.06% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.24% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.02% | 93.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.71% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.18% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.82% | 82.38% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.21% | 98.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.13% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.04% | 89.63% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.02% | 96.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.95% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.41% | 98.33% |
| CHEMBL204 | P00734 | Thrombin | 88.75% | 96.01% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.41% | 90.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.19% | 99.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.01% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.98% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.82% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.79% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.20% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.80% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.63% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.73% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.46% | 95.93% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.17% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.81% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.64% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75251929 |
| LOTUS | LTS0060067 |
| wikiData | Q105261008 |