Microginin FR9
| Internal ID | 922ad040-6582-4941-9c25-9452f1150cf7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-2-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H54N6O9/c1-3-4-5-6-7-12-28(40)34(48)37(51)44-33(23(2)46)38(52)45-19-10-14-32(45)36(50)42-30(20-24-15-17-27(47)18-16-24)35(49)43-31(39(53)54)22-26-21-25-11-8-9-13-29(25)41-26/h8-9,11,13,15-18,21,23,28,30-34,41,46-48H,3-7,10,12,14,19-20,22,40H2,1-2H3,(H,42,50)(H,43,49)(H,44,51)(H,53,54) |
| InChI Key | MCMDDENRFTYQNV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H54N6O9 |
| Molecular Weight | 750.90 g/mol |
| Exact Mass | 750.39522732 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 20 |
| DTXSID401046520 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7529 | 75.29% |
| Caco-2 | - | 0.8932 | 89.32% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.3851 | 38.51% |
| OATP2B1 inhibitior | + | 0.5562 | 55.62% |
| OATP1B1 inhibitior | + | 0.8411 | 84.11% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8599 | 85.99% |
| P-glycoprotein inhibitior | + | 0.7336 | 73.36% |
| P-glycoprotein substrate | + | 0.8068 | 80.68% |
| CYP3A4 substrate | + | 0.7203 | 72.03% |
| CYP2C9 substrate | - | 0.7833 | 78.33% |
| CYP2D6 substrate | - | 0.7582 | 75.82% |
| CYP3A4 inhibition | - | 0.6615 | 66.15% |
| CYP2C9 inhibition | - | 0.8305 | 83.05% |
| CYP2C19 inhibition | - | 0.7532 | 75.32% |
| CYP2D6 inhibition | - | 0.8714 | 87.14% |
| CYP1A2 inhibition | - | 0.8566 | 85.66% |
| CYP2C8 inhibition | + | 0.7107 | 71.07% |
| CYP inhibitory promiscuity | - | 0.6776 | 67.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.7919 | 79.19% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5104 | 51.04% |
| skin sensitisation | - | 0.8944 | 89.44% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8452 | 84.52% |
| Acute Oral Toxicity (c) | III | 0.6386 | 63.86% |
| Estrogen receptor binding | + | 0.8596 | 85.96% |
| Androgen receptor binding | + | 0.7663 | 76.63% |
| Thyroid receptor binding | + | 0.5550 | 55.50% |
| Glucocorticoid receptor binding | + | 0.6323 | 63.23% |
| Aromatase binding | + | 0.5409 | 54.09% |
| PPAR gamma | + | 0.7542 | 75.42% |
| Honey bee toxicity | - | 0.8392 | 83.92% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 99.92% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.80% | 89.63% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.55% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.66% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.46% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.19% | 93.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.00% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.71% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.38% | 91.81% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.09% | 90.20% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.54% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.48% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.38% | 91.11% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.97% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.73% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.80% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.58% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.35% | 95.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.14% | 91.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.10% | 97.23% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.40% | 98.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.43% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.53% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.41% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.22% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.55% | 93.99% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.90% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.72% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.59% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.54% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.41% | 97.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.07% | 88.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.63% | 93.67% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.09% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.06% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.96% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.85% | 82.69% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.76% | 82.38% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 83.69% | 96.67% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.57% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.48% | 97.50% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 83.29% | 92.86% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 83.17% | 83.14% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.76% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.51% | 93.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.33% | 99.35% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.84% | 97.21% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.43% | 99.18% |
| CHEMBL227 | P30556 | Type-1 angiotensin II receptor | 80.81% | 99.53% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.70% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.59% | 92.29% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.56% | 93.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.36% | 96.47% |
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 | 146683923 |
| LOTUS | LTS0052729 |
| wikiData | Q104246208 |