Me-Val-Val-N(Me)Val-N(Me)Val-N(Me)Val-N(Me)Val-N(Me)Phe-N(Me)Val-NHBuNH2
| Internal ID | c5b58e56-5597-4519-bd2c-66b043ef8c4d |
| 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-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-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/C55H98N10O8/c1-32(2)41(57-15)48(66)59-42(33(3)4)51(69)62(18)45(36(9)10)53(71)64(20)47(38(13)14)55(73)65(21)46(37(11)12)54(72)63(19)44(35(7)8)52(70)60(16)40(31-39-27-23-22-24-28-39)50(68)61(17)43(34(5)6)49(67)58-30-26-25-29-56/h22-24,27-28,32-38,40-47,57H,25-26,29-31,56H2,1-21H3,(H,58,67)(H,59,66)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 |
| InChI Key | LMPUXFYBWSOORU-YFWBWJTRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C55H98N10O8 |
| Molecular Weight | 1027.40 g/mol |
| Exact Mass | 1026.75691012 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6824 | 68.24% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5446 | 54.46% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9521 | 95.21% |
| P-glycoprotein inhibitior | + | 0.7498 | 74.98% |
| P-glycoprotein substrate | + | 0.8695 | 86.95% |
| CYP3A4 substrate | + | 0.6146 | 61.46% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.7463 | 74.63% |
| CYP3A4 inhibition | - | 0.5924 | 59.24% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.7886 | 78.86% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.9470 | 94.70% |
| CYP2C8 inhibition | - | 0.7254 | 72.54% |
| CYP inhibitory promiscuity | - | 0.9823 | 98.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7076 | 70.76% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9018 | 90.18% |
| Skin irritation | - | 0.7942 | 79.42% |
| Skin corrosion | - | 0.8948 | 89.48% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7458 | 74.58% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5760 | 57.60% |
| skin sensitisation | - | 0.8738 | 87.38% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7843 | 78.43% |
| Acute Oral Toxicity (c) | III | 0.7365 | 73.65% |
| Estrogen receptor binding | + | 0.7908 | 79.08% |
| Androgen receptor binding | + | 0.6754 | 67.54% |
| Thyroid receptor binding | + | 0.5696 | 56.96% |
| Glucocorticoid receptor binding | + | 0.7087 | 70.87% |
| Aromatase binding | + | 0.5981 | 59.81% |
| PPAR gamma | + | 0.7991 | 79.91% |
| Honey bee toxicity | - | 0.8694 | 86.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4036 | 40.36% |
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 | 99.78% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 98.94% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.73% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.89% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.16% | 89.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.06% | 90.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.95% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.89% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 87.52% | 96.37% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.88% | 87.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.58% | 90.20% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.37% | 98.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.71% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.64% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.44% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.28% | 95.64% |
| CHEMBL5028 | O14672 | ADAM10 | 84.93% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.35% | 95.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.52% | 96.67% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.38% | 93.67% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.32% | 93.18% |
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 | 139591167 |
| LOTUS | LTS0249403 |
| wikiData | Q105154108 |