(S)-N-((S)-1-((2-(1H-indol-3-yl)ethyl)amino)-3-methyl-1-oxobutan-2-yl)-2-((S)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamido)-N,3-dimethylbutanamide
| Internal ID | 0617842a-0186-4233-8dc9-25f95cbeeaa2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54N6O4/c1-19(2)26(34-9)30(40)37-27(20(3)4)32(42)39(11)29(22(7)8)33(43)38(10)28(21(5)6)31(41)35-17-16-23-18-36-25-15-13-12-14-24(23)25/h12-15,18-22,26-29,34,36H,16-17H2,1-11H3,(H,35,41)(H,37,40)/t26-,27-,28-,29-/m0/s1 |
| InChI Key | PRSLJVZAOGJMJE-DZUOILHNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H54N6O4 |
| Molecular Weight | 598.80 g/mol |
| Exact Mass | 598.42065423 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| Rhabdopeptide I |
| mV-V-mV-mV-TRA |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8947 | 89.47% |
| Caco-2 | - | 0.7983 | 79.83% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5598 | 55.98% |
| OATP2B1 inhibitior | - | 0.5651 | 56.51% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.8032 | 80.32% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6196 | 61.96% |
| P-glycoprotein inhibitior | + | 0.7434 | 74.34% |
| P-glycoprotein substrate | + | 0.7977 | 79.77% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7336 | 73.36% |
| CYP3A4 inhibition | - | 0.7236 | 72.36% |
| CYP2C9 inhibition | - | 0.8454 | 84.54% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9532 | 95.32% |
| CYP1A2 inhibition | - | 0.6867 | 68.67% |
| CYP2C8 inhibition | - | 0.7332 | 73.32% |
| CYP inhibitory promiscuity | - | 0.7909 | 79.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7125 | 71.25% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9439 | 94.39% |
| Skin irritation | - | 0.8093 | 80.93% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6694 | 66.94% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6507 | 65.07% |
| skin sensitisation | - | 0.9019 | 90.19% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8488 | 84.88% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | + | 0.7053 | 70.53% |
| Androgen receptor binding | + | 0.5550 | 55.50% |
| Thyroid receptor binding | + | 0.6244 | 62.44% |
| Glucocorticoid receptor binding | + | 0.7118 | 71.18% |
| Aromatase binding | + | 0.6336 | 63.36% |
| PPAR gamma | + | 0.6855 | 68.55% |
| Honey bee toxicity | - | 0.8505 | 85.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.7131 | 71.31% |
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 | 99.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.57% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.34% | 98.59% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 93.31% | 89.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.36% | 88.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.08% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.99% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.02% | 90.71% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.67% | 87.45% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.50% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 86.09% | 97.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.00% | 90.24% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.15% | 97.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.03% | 96.37% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.75% | 95.48% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.00% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.51% | 90.17% |
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 | 122201551 |
| LOTUS | LTS0026702 |
| wikiData | Q105213888 |