Rhabdopeptide M
| Internal ID | d168c9f5-b4f5-4d65-9191-9dc2e5499635 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]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)NC(C(C)C)C(=O)NCCC1=CC=CC=C1)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@@H](C(C)C)C(=O)NCCC1=CC=CC=C1)NC |
| InChI | InChI=1S/C36H62N6O5/c1-21(2)27(37-11)33(44)40-29(23(5)6)35(46)42(13)31(25(9)10)36(47)41(12)30(24(7)8)34(45)39-28(22(3)4)32(43)38-20-19-26-17-15-14-16-18-26/h14-18,21-25,27-31,37H,19-20H2,1-13H3,(H,38,43)(H,39,45)(H,40,44)/t27-,28-,29-,30-,31-/m0/s1 |
| InChI Key | KHNZOSFWTNJIOM-QKUYTOGTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H62N6O5 |
| Molecular Weight | 658.90 g/mol |
| Exact Mass | 658.47816910 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6102 | 61.02% |
| Caco-2 | - | 0.8220 | 82.20% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6327 | 63.27% |
| OATP2B1 inhibitior | + | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.8848 | 88.48% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5195 | 51.95% |
| P-glycoprotein inhibitior | + | 0.7296 | 72.96% |
| P-glycoprotein substrate | + | 0.8432 | 84.32% |
| CYP3A4 substrate | + | 0.5896 | 58.96% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.7343 | 73.43% |
| CYP3A4 inhibition | - | 0.6268 | 62.68% |
| CYP2C9 inhibition | - | 0.9269 | 92.69% |
| CYP2C19 inhibition | - | 0.6146 | 61.46% |
| CYP2D6 inhibition | - | 0.9585 | 95.85% |
| CYP1A2 inhibition | - | 0.9337 | 93.37% |
| CYP2C8 inhibition | - | 0.7552 | 75.52% |
| CYP inhibitory promiscuity | - | 0.9390 | 93.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7413 | 74.13% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.9313 | 93.13% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4354 | 43.54% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5308 | 53.08% |
| skin sensitisation | - | 0.8942 | 89.42% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.6863 | 68.63% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7100 | 71.00% |
| Acute Oral Toxicity (c) | III | 0.6754 | 67.54% |
| Estrogen receptor binding | + | 0.7069 | 70.69% |
| Androgen receptor binding | + | 0.6025 | 60.25% |
| Thyroid receptor binding | + | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.6915 | 69.15% |
| Aromatase binding | + | 0.5850 | 58.50% |
| PPAR gamma | + | 0.6998 | 69.98% |
| Honey bee toxicity | - | 0.8807 | 88.07% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.7021 | 70.21% |
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 | 99.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 94.15% | 89.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.38% | 90.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.24% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.75% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.84% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 88.27% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.98% | 93.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.35% | 90.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.17% | 100.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 85.17% | 97.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.95% | 94.73% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.59% | 96.37% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.17% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.87% | 95.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.25% | 97.06% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.88% | 98.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.29% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684207 |
| LOTUS | LTS0009364 |
| wikiData | Q105141253 |