Methyl 2-[[1-[2-[[2-[[10-chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
| Internal ID | f8cab049-a8bf-4d16-92e3-bd98079516e3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | methyl 2-[[1-[2-[[2-[[10-chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H62ClN5O9/c1-27(2)24-36(41(55)48-23-11-13-35(48)38(52)46-34(42(56)57-5)26-29-16-20-31(50)21-17-29)47(4)40(54)33(25-28-14-18-30(49)19-15-28)45-39(53)37(51)32(44-3)12-9-7-6-8-10-22-43/h14-21,27,32-37,44,49-51H,6-13,22-26H2,1-5H3,(H,45,53)(H,46,52) |
| InChI Key | BCSACAJIXMDUHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H62ClN5O9 |
| Molecular Weight | 816.40 g/mol |
| Exact Mass | 815.4236063 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[[1-[2-[[2-[[10-chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5c6a58c0-84ce-11ee-8d62-3deb7835e4b6.jpg "2D Structure of Methyl 2-[[1-[2-[[2-[[10-chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5871 | 58.71% |
| Caco-2 | - | 0.8676 | 86.76% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6119 | 61.19% |
| OATP2B1 inhibitior | - | 0.7110 | 71.10% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9444 | 94.44% |
| P-glycoprotein inhibitior | + | 0.7555 | 75.55% |
| P-glycoprotein substrate | + | 0.8423 | 84.23% |
| CYP3A4 substrate | + | 0.7690 | 76.90% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.7342 | 73.42% |
| CYP3A4 inhibition | + | 0.7319 | 73.19% |
| CYP2C9 inhibition | - | 0.6939 | 69.39% |
| CYP2C19 inhibition | - | 0.7073 | 70.73% |
| CYP2D6 inhibition | - | 0.7957 | 79.57% |
| CYP1A2 inhibition | - | 0.8966 | 89.66% |
| CYP2C8 inhibition | + | 0.6849 | 68.49% |
| CYP inhibitory promiscuity | - | 0.6743 | 67.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8338 | 83.38% |
| Carcinogenicity (trinary) | Non-required | 0.6197 | 61.97% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4372 | 43.72% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5995 | 59.95% |
| skin sensitisation | - | 0.8874 | 88.74% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7008 | 70.08% |
| Acute Oral Toxicity (c) | III | 0.6458 | 64.58% |
| Estrogen receptor binding | + | 0.8589 | 85.89% |
| Androgen receptor binding | + | 0.7562 | 75.62% |
| Thyroid receptor binding | + | 0.5552 | 55.52% |
| Glucocorticoid receptor binding | + | 0.6549 | 65.49% |
| Aromatase binding | + | 0.5665 | 56.65% |
| PPAR gamma | + | 0.7692 | 76.92% |
| Honey bee toxicity | - | 0.7398 | 73.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5071 | 50.71% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 | 99.87% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.80% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.16% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.26% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.93% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.59% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.76% | 98.10% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.60% | 91.81% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.08% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.59% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.23% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.16% | 89.63% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.99% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.94% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.84% | 95.89% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.76% | 92.12% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.75% | 97.64% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 93.29% | 97.79% |
| CHEMBL204 | P00734 | Thrombin | 93.22% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.85% | 98.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.77% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.62% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.56% | 91.19% |
| CHEMBL268 | P43235 | Cathepsin K | 90.51% | 96.85% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.22% | 94.66% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.81% | 94.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.74% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.68% | 100.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.61% | 95.34% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 88.54% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.13% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.31% | 97.09% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 86.45% | 92.86% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 86.25% | 92.80% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.06% | 93.99% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.91% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.01% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.00% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.47% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.41% | 90.17% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.36% | 95.52% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.36% | 96.90% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.25% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.87% | 99.18% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.59% | 85.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.32% | 82.38% |
| CHEMBL240 | Q12809 | HERG | 83.15% | 89.76% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.64% | 92.86% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.57% | 96.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.96% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.95% | 97.25% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.64% | 98.05% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 81.28% | 97.29% |
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 | 163119817 |
| LOTUS | LTS0075264 |
| wikiData | Q104887488 |