2-[[[2,6-Diamino-3-[[2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid
| Internal ID | ddcbb29c-5cc2-430e-a29d-4643c62c6f84 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[[2,6-diamino-3-[[2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H51N9O13S/c1-47(35(56)27(44-33(55)19-41)15-21-5-3-7-23(50)13-21)29(18-30(52)26(42)10-12-63-2)34(43)36(57)49(39(60)45-28(38(58)59)16-22-6-4-8-24(51)14-22)20-25-17-31(53)37(62-25)48-11-9-32(54)46-40(48)61/h3-9,11,13-14,20,26-29,31,34,37,50-51,53H,10,12,15-19,41-43H2,1-2H3,(H,44,55)(H,45,60)(H,58,59)(H,46,54,61) |
| InChI Key | MPTMYAPJXMRAGQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H51N9O13S |
| Molecular Weight | 898.00 g/mol |
| Exact Mass | 897.33270389 g/mol |
| Topological Polar Surface Area (TPSA) | 376.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -1.82 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of 2-[[[2,6-Diamino-3-[[2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/89a4e5c0-7e91-11ee-a9cc-8321cdf622a2.jpg "2D Structure of 2-[[[2,6-Diamino-3-[[2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8413 | 84.13% |
| Caco-2 | - | 0.8724 | 87.24% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4546 | 45.46% |
| OATP2B1 inhibitior | - | 0.7113 | 71.13% |
| OATP1B1 inhibitior | + | 0.8074 | 80.74% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8311 | 83.11% |
| BSEP inhibitior | + | 0.9211 | 92.11% |
| P-glycoprotein inhibitior | + | 0.7528 | 75.28% |
| P-glycoprotein substrate | + | 0.8063 | 80.63% |
| CYP3A4 substrate | + | 0.7346 | 73.46% |
| CYP2C9 substrate | - | 0.5984 | 59.84% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| CYP3A4 inhibition | - | 0.6103 | 61.03% |
| CYP2C9 inhibition | - | 0.7951 | 79.51% |
| CYP2C19 inhibition | - | 0.8657 | 86.57% |
| CYP2D6 inhibition | - | 0.8523 | 85.23% |
| CYP1A2 inhibition | - | 0.8407 | 84.07% |
| CYP2C8 inhibition | + | 0.6952 | 69.52% |
| CYP inhibitory promiscuity | - | 0.9360 | 93.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5564 | 55.64% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.6378 | 63.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3621 | 36.21% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6115 | 61.15% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9382 | 93.82% |
| Acute Oral Toxicity (c) | III | 0.6060 | 60.60% |
| Estrogen receptor binding | + | 0.8213 | 82.13% |
| Androgen receptor binding | + | 0.7646 | 76.46% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | + | 0.6044 | 60.44% |
| Aromatase binding | + | 0.5931 | 59.31% |
| PPAR gamma | + | 0.7719 | 77.19% |
| Honey bee toxicity | - | 0.6900 | 69.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9272 | 92.72% |
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 | 99.77% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.08% | 99.35% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.93% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.84% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.55% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.51% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.99% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.92% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.59% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.51% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.33% | 95.93% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 89.48% | 82.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.01% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.93% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.76% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.42% | 90.20% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.48% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.84% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.75% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.64% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.32% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.05% | 95.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.81% | 95.58% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.47% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.80% | 95.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.47% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.45% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.82% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.60% | 92.29% |
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 | 162820871 |
| LOTUS | LTS0051223 |
| wikiData | Q105169738 |