Methyl 1-[2-[[2-[[2-[[4-[[5-amino-2-[[2-[(2-hydroxy-3-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
| Internal ID | 9b52cb19-36c8-477a-bbd7-a52ec7945890 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | methyl 1-[2-[[2-[[2-[[4-[[5-amino-2-[[2-[(2-hydroxy-3-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate |
| SMILES (Canonical) | CCC(C)C(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)OC)NC(=O)CC(C(CC(C)C)NC(=O)C(CCC(=O)N)N(C)C(=O)C(CC(C)C)NC(=O)C(C(C)CC)O)O |
| SMILES (Isomeric) | CCC(C)C(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)OC)NC(=O)CC(C(CC(C)C)NC(=O)C(CCC(=O)N)N(C)C(=O)C(CC(C)C)NC(=O)C(C(C)CC)O)O |
| InChI | InChI=1S/C50H82N8O12/c1-12-31(7)43(46(65)52-28-42(62)56(9)38(26-33-18-15-14-16-19-33)49(68)58-23-17-20-37(58)50(69)70-11)55-41(61)27-39(59)34(24-29(3)4)53-45(64)36(21-22-40(51)60)57(10)48(67)35(25-30(5)6)54-47(66)44(63)32(8)13-2/h14-16,18-19,29-32,34-39,43-44,59,63H,12-13,17,20-28H2,1-11H3,(H2,51,60)(H,52,65)(H,53,64)(H,54,66)(H,55,61) |
| InChI Key | CRTPOZWNLFMWPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H82N8O12 |
| Molecular Weight | 987.20 g/mol |
| Exact Mass | 986.60522008 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of Methyl 1-[2-[[2-[[2-[[4-[[5-amino-2-[[2-[(2-hydroxy-3-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ea103980-84da-11ee-abb5-4b0eff9d663c.jpg "2D Structure of Methyl 1-[2-[[2-[[2-[[4-[[5-amino-2-[[2-[(2-hydroxy-3-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4939 | 49.39% |
| Caco-2 | - | 0.8621 | 86.21% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4720 | 47.20% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8419 | 84.19% |
| OATP1B3 inhibitior | + | 0.9192 | 91.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9450 | 94.50% |
| P-glycoprotein inhibitior | + | 0.7444 | 74.44% |
| P-glycoprotein substrate | + | 0.8612 | 86.12% |
| CYP3A4 substrate | + | 0.7462 | 74.62% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.6802 | 68.02% |
| CYP2C9 inhibition | - | 0.8344 | 83.44% |
| CYP2C19 inhibition | - | 0.7977 | 79.77% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.8853 | 88.53% |
| CYP2C8 inhibition | + | 0.6663 | 66.63% |
| CYP inhibitory promiscuity | - | 0.9309 | 93.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.7919 | 79.19% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3855 | 38.55% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7325 | 73.25% |
| skin sensitisation | - | 0.8872 | 88.72% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7097 | 70.97% |
| Acute Oral Toxicity (c) | III | 0.6457 | 64.57% |
| Estrogen receptor binding | + | 0.8020 | 80.20% |
| Androgen receptor binding | + | 0.7302 | 73.02% |
| Thyroid receptor binding | + | 0.5759 | 57.59% |
| Glucocorticoid receptor binding | + | 0.7139 | 71.39% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | + | 0.8221 | 82.21% |
| Honey bee toxicity | - | 0.6768 | 67.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7289 | 72.89% |
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 | 99.98% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.81% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.16% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.01% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.74% | 98.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.97% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.00% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.70% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.80% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.66% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.60% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.40% | 99.17% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.11% | 98.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.26% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.61% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.37% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.89% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.26% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.71% | 93.00% |
| CHEMBL204 | P00734 | Thrombin | 87.98% | 96.01% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.97% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.71% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.64% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.61% | 96.47% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.43% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.27% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.14% | 91.81% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.03% | 96.03% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 83.49% | 92.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.18% | 96.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.03% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.90% | 90.71% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.67% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.87% | 97.50% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.76% | 95.52% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.17% | 98.10% |
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 | 74975615 |
| LOTUS | LTS0091926 |
| wikiData | Q104968861 |