Microginin 757B
| Internal ID | 8e9e868c-8c33-41d2-93c4-da6066f43020 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[[2-[[1-(3-amino-10,10-dichloro-2-hydroxydecanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H57Cl2N5O8/c1-21(2)19-28(33(47)40-26(36(50)51)20-23-14-16-24(44)17-15-23)42(5)34(48)30(22(3)4)41-32(46)27-12-10-18-43(27)35(49)31(45)25(39)11-8-6-7-9-13-29(37)38/h14-17,21-22,25-31,44-45H,6-13,18-20,39H2,1-5H3,(H,40,47)(H,41,46)(H,50,51) |
| InChI Key | ASZGJLSRMKWZDG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H57Cl2N5O8 |
| Molecular Weight | 758.80 g/mol |
| Exact Mass | 757.3584192 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 21 |
| DTXSID701046567 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8464 | 84.64% |
| Caco-2 | - | 0.8594 | 85.94% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5835 | 58.35% |
| OATP2B1 inhibitior | - | 0.5772 | 57.72% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6583 | 65.83% |
| P-glycoprotein inhibitior | + | 0.7205 | 72.05% |
| P-glycoprotein substrate | + | 0.8315 | 83.15% |
| CYP3A4 substrate | + | 0.7290 | 72.90% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.7804 | 78.04% |
| CYP3A4 inhibition | - | 0.7172 | 71.72% |
| CYP2C9 inhibition | - | 0.8680 | 86.80% |
| CYP2C19 inhibition | - | 0.8046 | 80.46% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | - | 0.8666 | 86.66% |
| CYP2C8 inhibition | + | 0.5391 | 53.91% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7710 | 77.10% |
| Carcinogenicity (trinary) | Non-required | 0.6211 | 62.11% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9172 | 91.72% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3778 | 37.78% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6586 | 65.86% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8178 | 81.78% |
| Acute Oral Toxicity (c) | III | 0.6426 | 64.26% |
| Estrogen receptor binding | + | 0.8199 | 81.99% |
| Androgen receptor binding | + | 0.6917 | 69.17% |
| Thyroid receptor binding | + | 0.5309 | 53.09% |
| Glucocorticoid receptor binding | + | 0.6069 | 60.69% |
| Aromatase binding | + | 0.6023 | 60.23% |
| PPAR gamma | + | 0.7034 | 70.34% |
| Honey bee toxicity | - | 0.8013 | 80.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6729 | 67.29% |
| Fish aquatic toxicity | + | 0.9565 | 95.65% |
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 | 99.90% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.72% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.64% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.61% | 93.10% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.21% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.00% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.97% | 98.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.78% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.64% | 90.71% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.32% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.20% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.51% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.03% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.79% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.51% | 90.08% |
| CHEMBL268 | P43235 | Cathepsin K | 91.36% | 96.85% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.23% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.07% | 91.19% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.80% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.62% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.41% | 97.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.20% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.02% | 95.89% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.99% | 98.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.81% | 95.52% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.36% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.28% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.26% | 90.20% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.87% | 91.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.06% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.54% | 90.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.50% | 96.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.39% | 93.67% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 86.26% | 97.50% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 85.85% | 92.86% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.53% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.00% | 85.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.82% | 92.80% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.57% | 89.63% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.70% | 92.29% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 83.50% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.20% | 97.64% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.83% | 94.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.80% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.51% | 90.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.14% | 97.50% |
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.
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| PubChem | 146684935 |
| LOTUS | LTS0064144 |
| wikiData | Q104246242 |