Microginin 767
| Internal ID | e31c73d2-08c8-4af8-8202-7472c0e6882e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H61N5O9/c1-6-8-9-10-11-13-31(42-4)36(49)38(51)43-32(24-27-15-19-29(47)20-16-27)39(52)45(5)35(26(3)7-2)40(53)46-23-12-14-34(46)37(50)44-33(41(54)55)25-28-17-21-30(48)22-18-28/h15-22,26,31-36,42,47-49H,6-14,23-25H2,1-5H3,(H,43,51)(H,44,50)(H,54,55) |
| InChI Key | IFMJJUPZIKGJIU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H61N5O9 |
| Molecular Weight | 767.90 g/mol |
| Exact Mass | 767.44692854 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 22 |
| DTXSID701335427 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6079 | 60.79% |
| Caco-2 | - | 0.8695 | 86.95% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6279 | 62.79% |
| OATP2B1 inhibitior | - | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.8339 | 83.39% |
| OATP1B3 inhibitior | + | 0.9095 | 90.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9567 | 95.67% |
| P-glycoprotein inhibitior | + | 0.7485 | 74.85% |
| P-glycoprotein substrate | + | 0.8287 | 82.87% |
| CYP3A4 substrate | + | 0.7225 | 72.25% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.7435 | 74.35% |
| CYP3A4 inhibition | - | 0.5103 | 51.03% |
| CYP2C9 inhibition | - | 0.7952 | 79.52% |
| CYP2C19 inhibition | - | 0.8359 | 83.59% |
| CYP2D6 inhibition | - | 0.8461 | 84.61% |
| CYP1A2 inhibition | - | 0.9245 | 92.45% |
| CYP2C8 inhibition | + | 0.5435 | 54.35% |
| CYP inhibitory promiscuity | - | 0.8287 | 82.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6824 | 68.24% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9171 | 91.71% |
| Skin irritation | - | 0.7901 | 79.01% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3923 | 39.23% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5941 | 59.41% |
| skin sensitisation | - | 0.8960 | 89.60% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7321 | 73.21% |
| Acute Oral Toxicity (c) | III | 0.6779 | 67.79% |
| Estrogen receptor binding | + | 0.8380 | 83.80% |
| Androgen receptor binding | + | 0.7281 | 72.81% |
| Thyroid receptor binding | + | 0.5397 | 53.97% |
| Glucocorticoid receptor binding | + | 0.6430 | 64.30% |
| Aromatase binding | + | 0.5521 | 55.21% |
| PPAR gamma | + | 0.7590 | 75.90% |
| Honey bee toxicity | - | 0.8375 | 83.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5399 | 53.99% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 | 99.96% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.72% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.30% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.40% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.31% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.08% | 98.33% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 96.41% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.17% | 99.17% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.93% | 96.67% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.62% | 95.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.66% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.07% | 92.86% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 93.91% | 95.52% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.78% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.50% | 93.10% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.38% | 98.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.28% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.92% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.74% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.65% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.19% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.98% | 90.20% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.81% | 92.12% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.17% | 97.64% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.09% | 98.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.86% | 97.29% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.66% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.38% | 97.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.80% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.38% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.32% | 93.99% |
| CHEMBL268 | P43235 | Cathepsin K | 86.04% | 96.85% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.13% | 82.38% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 85.00% | 92.86% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.74% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.70% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.41% | 94.45% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.19% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.87% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.64% | 90.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.50% | 96.37% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 82.20% | 92.22% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.02% | 92.08% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.83% | 98.89% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.90% | 97.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.62% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683918 |
| LOTUS | LTS0217218 |
| wikiData | Q104246168 |