Microginin FR5
| Internal ID | d2320d2e-203d-4eb7-80b6-27ec0cd15d7a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H55N5O9/c1-4-5-6-7-8-10-28(39)33(46)36(49)42-32(23(2)3)37(50)43-20-9-11-31(43)35(48)40-29(21-24-12-16-26(44)17-13-24)34(47)41-30(38(51)52)22-25-14-18-27(45)19-15-25/h12-19,23,28-33,44-46H,4-11,20-22,39H2,1-3H3,(H,40,48)(H,41,47)(H,42,49)(H,51,52) |
| InChI Key | KXRLIMLXCPEJPD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H55N5O9 |
| Molecular Weight | 725.90 g/mol |
| Exact Mass | 725.39997835 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 20 |
| DTXSID901046387 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6106 | 61.06% |
| Caco-2 | - | 0.8851 | 88.51% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5289 | 52.89% |
| OATP2B1 inhibitior | - | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8840 | 88.40% |
| P-glycoprotein inhibitior | + | 0.7302 | 73.02% |
| P-glycoprotein substrate | + | 0.7987 | 79.87% |
| CYP3A4 substrate | + | 0.6828 | 68.28% |
| CYP2C9 substrate | - | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.7669 | 76.69% |
| CYP3A4 inhibition | + | 0.5252 | 52.52% |
| CYP2C9 inhibition | - | 0.8219 | 82.19% |
| CYP2C19 inhibition | - | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.8651 | 86.51% |
| CYP1A2 inhibition | - | 0.9231 | 92.31% |
| CYP2C8 inhibition | + | 0.4668 | 46.68% |
| CYP inhibitory promiscuity | - | 0.8006 | 80.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6603 | 66.03% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9198 | 91.98% |
| Skin irritation | - | 0.7904 | 79.04% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3729 | 37.29% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5066 | 50.66% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8436 | 84.36% |
| Acute Oral Toxicity (c) | III | 0.6532 | 65.32% |
| Estrogen receptor binding | + | 0.8368 | 83.68% |
| Androgen receptor binding | + | 0.7319 | 73.19% |
| Thyroid receptor binding | + | 0.5237 | 52.37% |
| Glucocorticoid receptor binding | + | 0.6701 | 67.01% |
| Aromatase binding | + | 0.5488 | 54.88% |
| PPAR gamma | + | 0.7454 | 74.54% |
| Honey bee toxicity | - | 0.9088 | 90.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 99.91% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.76% | 89.63% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.74% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.61% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.43% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.82% | 93.56% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.81% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.61% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.37% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.02% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.81% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.69% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.88% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.74% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.24% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.15% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.52% | 92.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.17% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.61% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.31% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.42% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.31% | 97.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.81% | 93.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.38% | 98.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.19% | 95.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.15% | 97.64% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.02% | 95.52% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.97% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.85% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.73% | 90.20% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.00% | 83.82% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 86.88% | 91.76% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.82% | 90.08% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.78% | 96.67% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 86.76% | 92.22% |
| CHEMBL227 | P30556 | Type-1 angiotensin II receptor | 86.34% | 99.53% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.33% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.12% | 97.25% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 85.95% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.79% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.09% | 97.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.07% | 97.23% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 84.24% | 92.86% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 83.94% | 99.17% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.24% | 97.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.75% | 99.35% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.85% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.69% | 97.21% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.64% | 95.38% |
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 | 146683924 |
| LOTUS | LTS0048007 |
| wikiData | Q104246217 |