Radiosumin B
| Internal ID | 9c386dbf-6b0b-4215-accb-ef8c5145c0d9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,3E)-3-[(4R)-4-acetamidocyclohex-2-en-1-ylidene]-2-[[(2S,3E)-2-acetamido-3-[(4R)-4-(methylamino)cyclohex-2-en-1-ylidene]propanoyl]amino]propanoic acid |
| SMILES (Canonical) | CC(=O)NC1CCC(=CC(C(=O)O)NC(=O)C(C=C2CCC(C=C2)NC)NC(=O)C)C=C1 |
| SMILES (Isomeric) | CC(=O)N[C@@H]1CC/C(=C\[C@@H](C(=O)O)NC(=O)[C@H](/C=C/2\CC[C@H](C=C2)NC)NC(=O)C)/C=C1 |
| InChI | InChI=1S/C23H32N4O5/c1-14(28)25-19-10-6-17(7-11-19)13-21(23(31)32)27-22(30)20(26-15(2)29)12-16-4-8-18(24-3)9-5-16/h4,6,8,10,12-13,18-21,24H,5,7,9,11H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)(H,31,32)/b16-12-,17-13-/t18-,19-,20-,21-/m0/s1 |
| InChI Key | DXOBDIZQMJWEAT-BMPSSULNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H32N4O5 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.23727013 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| CHEMBL478092 |
| DTXSID401047247 |
| (2S,3E)-3-[(4R)-4-acetamidocyclohex-2-en-1-ylidene]-2-[[(2S,3E)-2-acetamido-3-[(4R)-4-(methylamino)cyclohex-2-en-1-ylidene]propanoyl]amino]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7482 | 74.82% |
| Caco-2 | - | 0.8769 | 87.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5754 | 57.54% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9220 | 92.20% |
| BSEP inhibitior | + | 0.6692 | 66.92% |
| P-glycoprotein inhibitior | + | 0.5734 | 57.34% |
| P-glycoprotein substrate | + | 0.5677 | 56.77% |
| CYP3A4 substrate | + | 0.5598 | 55.98% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8095 | 80.95% |
| CYP3A4 inhibition | - | 0.7994 | 79.94% |
| CYP2C9 inhibition | - | 0.7414 | 74.14% |
| CYP2C19 inhibition | - | 0.7876 | 78.76% |
| CYP2D6 inhibition | - | 0.9087 | 90.87% |
| CYP1A2 inhibition | - | 0.8953 | 89.53% |
| CYP2C8 inhibition | - | 0.7235 | 72.35% |
| CYP inhibitory promiscuity | - | 0.8950 | 89.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6520 | 65.20% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9794 | 97.94% |
| Skin irritation | - | 0.8018 | 80.18% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4215 | 42.15% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6050 | 60.50% |
| skin sensitisation | - | 0.8798 | 87.98% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4833 | 48.33% |
| Acute Oral Toxicity (c) | III | 0.6295 | 62.95% |
| Estrogen receptor binding | + | 0.6408 | 64.08% |
| Androgen receptor binding | - | 0.4858 | 48.58% |
| Thyroid receptor binding | + | 0.5392 | 53.92% |
| Glucocorticoid receptor binding | + | 0.5544 | 55.44% |
| Aromatase binding | - | 0.4938 | 49.38% |
| PPAR gamma | + | 0.5726 | 57.26% |
| Honey bee toxicity | - | 0.8527 | 85.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9038 | 90.38% |
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 | 92.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.97% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.13% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.31% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.27% | 83.82% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.13% | 89.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.73% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.22% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.28% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.16% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.04% | 99.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.39% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10343423 |
| LOTUS | LTS0246612 |
| wikiData | Q77509737 |