Microginin FR3
| Internal ID | 2c8c9447-b581-44c5-bf10-10da031c83d8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2R)-2-[[(2S)-2-[[(2R)-1-[(2R,3R)-2-[[(2R,3S)-3-amino-2-hydroxydecanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H53N5O10/c1-3-4-5-6-7-9-27(38)32(46)35(49)41-31(22(2)43)36(50)42-19-8-10-30(42)34(48)39-28(20-23-11-15-25(44)16-12-23)33(47)40-29(37(51)52)21-24-13-17-26(45)18-14-24/h11-18,22,27-32,43-46H,3-10,19-21,38H2,1-2H3,(H,39,48)(H,40,47)(H,41,49)(H,51,52)/t22-,27+,28+,29-,30-,31-,32-/m1/s1 |
| InChI Key | MQLHZIBESRENLM-WPTGQUBASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H53N5O10 |
| Molecular Weight | 727.80 g/mol |
| Exact Mass | 727.37924290 g/mol |
| Topological Polar Surface Area (TPSA) | 252.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 20 |
| DTXSID301046591 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5882 | 58.82% |
| Caco-2 | - | 0.8918 | 89.18% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5101 | 51.01% |
| OATP2B1 inhibitior | + | 0.5610 | 56.10% |
| OATP1B1 inhibitior | + | 0.8781 | 87.81% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8661 | 86.61% |
| P-glycoprotein inhibitior | + | 0.7185 | 71.85% |
| P-glycoprotein substrate | + | 0.7841 | 78.41% |
| CYP3A4 substrate | + | 0.6825 | 68.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7633 | 76.33% |
| CYP3A4 inhibition | - | 0.7357 | 73.57% |
| CYP2C9 inhibition | - | 0.8722 | 87.22% |
| CYP2C19 inhibition | - | 0.8276 | 82.76% |
| CYP2D6 inhibition | - | 0.8703 | 87.03% |
| CYP1A2 inhibition | - | 0.9138 | 91.38% |
| CYP2C8 inhibition | + | 0.4879 | 48.79% |
| CYP inhibitory promiscuity | - | 0.8693 | 86.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6494 | 64.94% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9202 | 92.02% |
| Skin irritation | - | 0.7880 | 78.80% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3592 | 35.92% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5066 | 50.66% |
| skin sensitisation | - | 0.8918 | 89.18% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8159 | 81.59% |
| Acute Oral Toxicity (c) | III | 0.6849 | 68.49% |
| Estrogen receptor binding | + | 0.8343 | 83.43% |
| Androgen receptor binding | + | 0.7215 | 72.15% |
| Thyroid receptor binding | - | 0.4889 | 48.89% |
| Glucocorticoid receptor binding | + | 0.6334 | 63.34% |
| Aromatase binding | + | 0.5411 | 54.11% |
| PPAR gamma | + | 0.7242 | 72.42% |
| Honey bee toxicity | - | 0.9028 | 90.28% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 | 99.89% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.00% | 89.63% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.70% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.66% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.60% | 93.56% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.58% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.22% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.03% | 98.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.68% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.02% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.58% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.43% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.74% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.25% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.24% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.64% | 95.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.32% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.23% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.58% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.70% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.17% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.09% | 90.17% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 90.04% | 95.52% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.98% | 96.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.81% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 88.84% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.82% | 92.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.18% | 93.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 87.47% | 98.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.45% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.32% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.89% | 97.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.58% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.47% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.09% | 99.35% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 83.19% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.96% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.86% | 90.08% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.83% | 97.50% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.80% | 91.76% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.02% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.26% | 98.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.70% | 94.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.21% | 95.38% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.09% | 97.21% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 80.03% | 92.22% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146683791 |
| LOTUS | LTS0161326 |
| wikiData | Q105170086 |