Me-Val-Val-N(Me)Val-N(Me)Val-N(Me)Val-N(Me)Phe-N(Me)Val-NH2
| Internal ID | c78b1d65-6fd5-4a45-afc9-22dc335a6b38 |
| 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-amino-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]-3-methyl-2-(methylamino)butanamide |
| SMILES (Canonical) | CC(C)C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N(C)C(C(C)C)C(=O)N)NC |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H](C(C)C)C(=O)N)NC |
| InChI | InChI=1S/C45H78N8O7/c1-25(2)33(47-13)40(55)48-34(26(3)4)42(57)51(16)37(29(9)10)44(59)53(18)38(30(11)12)45(60)52(17)36(28(7)8)43(58)49(14)32(24-31-22-20-19-21-23-31)41(56)50(15)35(27(5)6)39(46)54/h19-23,25-30,32-38,47H,24H2,1-18H3,(H2,46,54)(H,48,55)/t32-,33-,34-,35-,36-,37-,38-/m0/s1 |
| InChI Key | BDXNKPNARQXXCN-CXWHUAPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H78N8O7 |
| Molecular Weight | 843.10 g/mol |
| Exact Mass | 842.59934686 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 22 |
| (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-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]-3-methyl-2-(methylamino)butanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8724 | 87.24% |
| Caco-2 | - | 0.8371 | 83.71% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4366 | 43.66% |
| OATP2B1 inhibitior | + | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9156 | 91.56% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7620 | 76.20% |
| P-glycoprotein inhibitior | + | 0.7620 | 76.20% |
| P-glycoprotein substrate | + | 0.7907 | 79.07% |
| CYP3A4 substrate | + | 0.5650 | 56.50% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7514 | 75.14% |
| CYP3A4 inhibition | - | 0.6558 | 65.58% |
| CYP2C9 inhibition | - | 0.9126 | 91.26% |
| CYP2C19 inhibition | - | 0.8030 | 80.30% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.9354 | 93.54% |
| CYP2C8 inhibition | - | 0.8271 | 82.71% |
| CYP inhibitory promiscuity | - | 0.9692 | 96.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6630 | 66.30% |
| Carcinogenicity (trinary) | Non-required | 0.6827 | 68.27% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.7900 | 79.00% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6829 | 68.29% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8957 | 89.57% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7962 | 79.62% |
| Nephrotoxicity | - | 0.6594 | 65.94% |
| Acute Oral Toxicity (c) | III | 0.6414 | 64.14% |
| Estrogen receptor binding | + | 0.7478 | 74.78% |
| Androgen receptor binding | + | 0.6356 | 63.56% |
| Thyroid receptor binding | + | 0.5832 | 58.32% |
| Glucocorticoid receptor binding | + | 0.6941 | 69.41% |
| Aromatase binding | + | 0.5997 | 59.97% |
| PPAR gamma | + | 0.7115 | 71.15% |
| Honey bee toxicity | - | 0.8773 | 87.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6686 | 66.86% |
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 | 99.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 94.65% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.49% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.76% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.62% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.73% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.64% | 95.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.54% | 96.61% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.71% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.50% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 82.03% | 97.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.81% | 89.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.75% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.72% | 100.00% |
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compound!
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| PubChem | 139591163 |
| LOTUS | LTS0156631 |
| wikiData | Q104932379 |