Guadinomine A
| Internal ID | f3d70012-1122-4196-b997-11ab8fac21b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[2,3-diamino-8-(2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-6,7,8-trihydroxyoctanoyl]amino]propanoyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(C(CCC(C(C(C1CN(C(=N1)N)C(=O)N)O)O)O)N)N |
| SMILES (Isomeric) | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)C(C(CCC(C(C(C1CN(C(=N1)N)C(=O)N)O)O)O)N)N |
| InChI | InChI=1S/C20H38N8O8/c1-7(2)13(18(34)35)27-16(32)8(3)25-17(33)12(22)9(21)4-5-11(29)15(31)14(30)10-6-28(20(24)36)19(23)26-10/h7-15,29-31H,4-6,21-22H2,1-3H3,(H2,23,26)(H2,24,36)(H,25,33)(H,27,32)(H,34,35)/t8-,9?,10?,11?,12?,13-,14?,15?/m0/s1 |
| InChI Key | KTOQSCPKEQMTEY-QIVTVABBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H38N8O8 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.28126020 g/mol |
| Topological Polar Surface Area (TPSA) | 293.00 Ų |
| XlogP | -6.50 |
| Atomic LogP (AlogP) | -4.69 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 13 |
| (2S)-2-[[(2S)-2-[[2,3-Diamino-8-(2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-6,7,8-trihydroxyoctanoyl]amino]propanoyl]amino]-3-methylbutanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7284 | 72.84% |
| Caco-2 | - | 0.8961 | 89.61% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5000 | 50.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9216 | 92.16% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8445 | 84.45% |
| P-glycoprotein inhibitior | - | 0.5299 | 52.99% |
| P-glycoprotein substrate | + | 0.8116 | 81.16% |
| CYP3A4 substrate | + | 0.5846 | 58.46% |
| CYP2C9 substrate | - | 0.6125 | 61.25% |
| CYP2D6 substrate | - | 0.8216 | 82.16% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.8982 | 89.82% |
| CYP2C19 inhibition | - | 0.8468 | 84.68% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | - | 0.8514 | 85.14% |
| CYP inhibitory promiscuity | - | 0.9825 | 98.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5847 | 58.47% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | - | 0.7540 | 75.40% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6477 | 64.77% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4596 | 45.96% |
| Acute Oral Toxicity (c) | III | 0.5855 | 58.55% |
| Estrogen receptor binding | + | 0.6045 | 60.45% |
| Androgen receptor binding | + | 0.5445 | 54.45% |
| Thyroid receptor binding | + | 0.5135 | 51.35% |
| Glucocorticoid receptor binding | + | 0.5917 | 59.17% |
| Aromatase binding | + | 0.6010 | 60.10% |
| PPAR gamma | + | 0.5554 | 55.54% |
| Honey bee toxicity | - | 0.9275 | 92.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.8779 | 87.79% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.96% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.14% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.27% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.52% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.33% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.90% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.21% | 93.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.88% | 97.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.76% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.02% | 97.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.91% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.05% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.89% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.35% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.14% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.71% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.49% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.29% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.23% | 95.58% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.86% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.18% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24864277 |
| LOTUS | LTS0109197 |
| wikiData | Q105145896 |