Methyl 2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoate
| Internal ID | e6232360-1745-4fd6-93e4-59017e5b04c6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | methyl 2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H62N10O9/c1-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(60)50-32(40(59)61-5)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,9-11,14-15,18,21-24H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H4,43,44,46)(H2,49,50,60) |
| InChI Key | GNKSRNVMNRVEML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H62N10O9 |
| Molecular Weight | 851.00 g/mol |
| Exact Mass | 850.47012359 g/mol |
| Topological Polar Surface Area (TPSA) | 289.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/44438460-8484-11ee-a8e3-331c6eec80fa.jpg "2D Structure of Methyl 2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5738 | 57.38% |
| Caco-2 | - | 0.8695 | 86.95% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5990 | 59.90% |
| OATP2B1 inhibitior | - | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.8467 | 84.67% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9239 | 92.39% |
| P-glycoprotein inhibitior | + | 0.7609 | 76.09% |
| P-glycoprotein substrate | + | 0.8872 | 88.72% |
| CYP3A4 substrate | + | 0.7441 | 74.41% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | + | 0.5070 | 50.70% |
| CYP2C9 inhibition | - | 0.7470 | 74.70% |
| CYP2C19 inhibition | - | 0.7602 | 76.02% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.8842 | 88.42% |
| CYP2C8 inhibition | + | 0.7498 | 74.98% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6975 | 69.75% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5014 | 50.14% |
| skin sensitisation | - | 0.8667 | 86.67% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6958 | 69.58% |
| Acute Oral Toxicity (c) | III | 0.6274 | 62.74% |
| Estrogen receptor binding | + | 0.8127 | 81.27% |
| Androgen receptor binding | + | 0.7496 | 74.96% |
| Thyroid receptor binding | + | 0.5997 | 59.97% |
| Glucocorticoid receptor binding | + | 0.5980 | 59.80% |
| Aromatase binding | + | 0.6371 | 63.71% |
| PPAR gamma | + | 0.7665 | 76.65% |
| Honey bee toxicity | - | 0.7555 | 75.55% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8525 | 85.25% |
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 | 99.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.33% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 96.88% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.86% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.76% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.20% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.94% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.29% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.20% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.71% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.57% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.28% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.47% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.34% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.99% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.36% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.12% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.55% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.15% | 92.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.90% | 94.75% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.56% | 96.67% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.50% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.99% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.80% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.71% | 93.04% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 83.12% | 92.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.76% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.18% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.71% | 93.56% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 81.44% | 97.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 81.21% | 88.10% |
| CHEMBL268 | P43235 | Cathepsin K | 80.30% | 96.85% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.06% | 97.14% |
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 | 75582808 |
| LOTUS | LTS0005400 |
| wikiData | Q104167318 |