Rhabdopeptide O
| Internal ID | 874e58e7-f91b-4898-9a9f-3f4eee35a54d |
| 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-[methyl-[(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]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)N(C)C(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)N(C)[C@@H](C(C)C)C(=O)NCCC1=CC=CC=C1)NC |
| InChI | InChI=1S/C42H73N7O6/c1-24(2)31(43-13)37(50)45-32(25(3)4)41(54)49(16)36(29(11)12)42(55)48(15)35(28(9)10)39(52)46-33(26(5)6)40(53)47(14)34(27(7)8)38(51)44-23-22-30-20-18-17-19-21-30/h17-21,24-29,31-36,43H,22-23H2,1-16H3,(H,44,51)(H,45,50)(H,46,52)/t31-,32-,33-,34-,35-,36-/m0/s1 |
| InChI Key | STTODQHZXYULQB-NGTAMTFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H73N7O6 |
| Molecular Weight | 772.10 g/mol |
| Exact Mass | 771.56223307 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7644 | 76.44% |
| Caco-2 | - | 0.8437 | 84.37% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6223 | 62.23% |
| OATP2B1 inhibitior | + | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7081 | 70.81% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8321 | 83.21% |
| CYP3A4 substrate | + | 0.5790 | 57.90% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.7343 | 73.43% |
| CYP3A4 inhibition | - | 0.6381 | 63.81% |
| CYP2C9 inhibition | - | 0.9318 | 93.18% |
| CYP2C19 inhibition | - | 0.6415 | 64.15% |
| CYP2D6 inhibition | - | 0.9687 | 96.87% |
| CYP1A2 inhibition | - | 0.9175 | 91.75% |
| CYP2C8 inhibition | - | 0.7695 | 76.95% |
| CYP inhibitory promiscuity | - | 0.9603 | 96.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.7309 | 73.09% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | - | 0.9156 | 91.56% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6472 | 64.72% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5058 | 50.58% |
| skin sensitisation | - | 0.8895 | 88.95% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7732 | 77.32% |
| Acute Oral Toxicity (c) | III | 0.6607 | 66.07% |
| Estrogen receptor binding | + | 0.7393 | 73.93% |
| Androgen receptor binding | + | 0.6014 | 60.14% |
| Thyroid receptor binding | + | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | + | 0.6802 | 68.02% |
| Aromatase binding | + | 0.6141 | 61.41% |
| PPAR gamma | + | 0.7245 | 72.45% |
| Honey bee toxicity | - | 0.8720 | 87.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7491 | 74.91% |
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 | 99.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 94.52% | 89.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.34% | 90.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.38% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.70% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.27% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.59% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.91% | 90.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.79% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.21% | 97.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.09% | 96.37% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.90% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.31% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.27% | 85.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.77% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684208 |
| LOTUS | LTS0216855 |
| wikiData | Q105260609 |