Microginin FR4
| Internal ID | 3452d740-181c-4576-9cbe-ada921740cc8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-hydroxy-2-[[(2S,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)NC |
| SMILES (Isomeric) | CCCCCCC[C@H]([C@@H](C(=O)NC([C@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)O)NC |
| InChI | InChI=1S/C38H55N5O10/c1-4-5-6-7-8-10-28(39-3)33(47)36(50)42-32(23(2)44)37(51)43-20-9-11-31(43)35(49)40-29(21-24-12-16-26(45)17-13-24)34(48)41-30(38(52)53)22-25-14-18-27(46)19-15-25/h12-19,23,28-33,39,44-47H,4-11,20-22H2,1-3H3,(H,40,49)(H,41,48)(H,42,50)(H,52,53)/t23-,28+,29-,30-,31-,32?,33-/m0/s1 |
| InChI Key | UJVLZLPEXZJNMA-BZQGRHKVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H55N5O10 |
| Molecular Weight | 741.90 g/mol |
| Exact Mass | 741.39489297 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 21 |
| DTXSID101334740 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5735 | 57.35% |
| Caco-2 | - | 0.8884 | 88.84% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6028 | 60.28% |
| OATP2B1 inhibitior | + | 0.5611 | 56.11% |
| OATP1B1 inhibitior | + | 0.8550 | 85.50% |
| OATP1B3 inhibitior | + | 0.9021 | 90.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8995 | 89.95% |
| P-glycoprotein inhibitior | + | 0.7275 | 72.75% |
| P-glycoprotein substrate | + | 0.7971 | 79.71% |
| CYP3A4 substrate | + | 0.7004 | 70.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7392 | 73.92% |
| CYP3A4 inhibition | - | 0.5613 | 56.13% |
| CYP2C9 inhibition | - | 0.8362 | 83.62% |
| CYP2C19 inhibition | - | 0.8738 | 87.38% |
| CYP2D6 inhibition | - | 0.8621 | 86.21% |
| CYP1A2 inhibition | - | 0.9240 | 92.40% |
| CYP2C8 inhibition | + | 0.5572 | 55.72% |
| CYP inhibitory promiscuity | - | 0.8802 | 88.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6678 | 66.78% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.7888 | 78.88% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4043 | 40.43% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5236 | 52.36% |
| skin sensitisation | - | 0.8972 | 89.72% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6299 | 62.99% |
| Acute Oral Toxicity (c) | III | 0.6862 | 68.62% |
| Estrogen receptor binding | + | 0.8258 | 82.58% |
| Androgen receptor binding | + | 0.7010 | 70.10% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5995 | 59.95% |
| Aromatase binding | + | 0.5209 | 52.09% |
| PPAR gamma | + | 0.7149 | 71.49% |
| Honey bee toxicity | - | 0.8703 | 87.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.9783 | 97.83% |
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 | 99.94% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.95% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.28% | 89.63% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.25% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.68% | 93.56% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.64% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.53% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.01% | 91.81% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.00% | 95.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.43% | 93.10% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 96.26% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.86% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 94.40% | 95.52% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.53% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.42% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.29% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.99% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.58% | 98.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.84% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.38% | 98.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.89% | 97.64% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.67% | 90.20% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.35% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.98% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.83% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.77% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.59% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.99% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 86.27% | 92.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.19% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.15% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.94% | 97.29% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.70% | 92.12% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.61% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.51% | 90.08% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.38% | 97.23% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.33% | 95.38% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 84.00% | 92.22% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.74% | 82.38% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.68% | 92.08% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.94% | 97.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.21% | 99.35% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.38% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.20% | 94.33% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.17% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683790 |
| LOTUS | LTS0241077 |
| wikiData | Q104246223 |