Microginin FR6
| Internal ID | 60d8b3c8-cddb-45b9-85bb-980322e18e4a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[2-[[1-[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H57N5O9/c1-5-6-7-8-9-11-29(40-4)34(47)37(50)43-33(24(2)3)38(51)44-21-10-12-32(44)36(49)41-30(22-25-13-17-27(45)18-14-25)35(48)42-31(39(52)53)23-26-15-19-28(46)20-16-26/h13-20,24,29-34,40,45-47H,5-12,21-23H2,1-4H3,(H,41,49)(H,42,48)(H,43,50)(H,52,53) |
| InChI Key | NJWZGPDFAVDNQA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H57N5O9 |
| Molecular Weight | 739.90 g/mol |
| Exact Mass | 739.41562841 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 21 |
| DTXSID501046892 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5101 | 51.01% |
| Caco-2 | - | 0.8838 | 88.38% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6557 | 65.57% |
| OATP2B1 inhibitior | + | 0.5624 | 56.24% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9081 | 90.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9146 | 91.46% |
| P-glycoprotein inhibitior | + | 0.7345 | 73.45% |
| P-glycoprotein substrate | + | 0.8092 | 80.92% |
| CYP3A4 substrate | + | 0.7006 | 70.06% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.7435 | 74.35% |
| CYP3A4 inhibition | + | 0.5769 | 57.69% |
| CYP2C9 inhibition | - | 0.7652 | 76.52% |
| CYP2C19 inhibition | - | 0.8047 | 80.47% |
| CYP2D6 inhibition | - | 0.8562 | 85.62% |
| CYP1A2 inhibition | - | 0.9316 | 93.16% |
| CYP2C8 inhibition | + | 0.5362 | 53.62% |
| CYP inhibitory promiscuity | - | 0.8237 | 82.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6841 | 68.41% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9181 | 91.81% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4050 | 40.50% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5309 | 53.09% |
| skin sensitisation | - | 0.8908 | 89.08% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6719 | 67.19% |
| Acute Oral Toxicity (c) | III | 0.6741 | 67.41% |
| Estrogen receptor binding | + | 0.8267 | 82.67% |
| Androgen receptor binding | + | 0.7129 | 71.29% |
| Thyroid receptor binding | + | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.6390 | 63.90% |
| Aromatase binding | + | 0.5301 | 53.01% |
| PPAR gamma | + | 0.7317 | 73.17% |
| Honey bee toxicity | - | 0.8779 | 87.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 99.95% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.91% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.30% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.89% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.87% | 89.63% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.87% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.82% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.92% | 93.10% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.08% | 93.67% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.03% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.87% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.49% | 95.17% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 95.19% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.22% | 90.71% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 93.79% | 95.52% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.76% | 98.24% |
| 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 | 92.94% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.89% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.51% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.87% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.96% | 95.89% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 89.56% | 92.22% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.23% | 97.64% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.16% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.65% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.14% | 90.08% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 88.04% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.91% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.17% | 93.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.71% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.48% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.45% | 97.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.97% | 92.12% |
| CHEMBL227 | P30556 | Type-1 angiotensin II receptor | 85.37% | 99.53% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.16% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.14% | 97.29% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.68% | 95.38% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.83% | 97.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.77% | 90.20% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.43% | 97.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.30% | 89.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 83.02% | 96.67% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.73% | 92.08% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.36% | 97.50% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.17% | 93.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.72% | 96.37% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.76% | 82.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.36% | 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!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 146683922 |
| LOTUS | LTS0244998 |
| wikiData | Q104246207 |