Microginin 99-B
| Internal ID | fb056a50-bdcb-4dc6-9e02-ac0abed384aa |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-amino-10,10-dichlorodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H57Cl2N5O8/c1-25(2)21-32(38(52)46(3)34(23-27-14-18-30(49)19-15-27)39(53)47-20-8-10-33(47)40(54)55)45-37(51)31(22-26-12-16-29(48)17-13-26)44-36(50)24-28(43)9-6-4-5-7-11-35(41)42/h12-19,25,28,31-35,48-49H,4-11,20-24,43H2,1-3H3,(H,44,50)(H,45,51)(H,54,55)/t28-,31+,32+,33+,34+/m1/s1 |
| InChI Key | OTFWURFIRFWLHX-FGOVDBOFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H57Cl2N5O8 |
| Molecular Weight | 806.80 g/mol |
| Exact Mass | 805.3584192 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7886 | 78.86% |
| Caco-2 | - | 0.8553 | 85.53% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5927 | 59.27% |
| OATP2B1 inhibitior | - | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9527 | 95.27% |
| P-glycoprotein inhibitior | + | 0.7568 | 75.68% |
| P-glycoprotein substrate | + | 0.8562 | 85.62% |
| CYP3A4 substrate | + | 0.7211 | 72.11% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8047 | 80.47% |
| CYP3A4 inhibition | - | 0.5577 | 55.77% |
| CYP2C9 inhibition | - | 0.8128 | 81.28% |
| CYP2C19 inhibition | - | 0.7473 | 74.73% |
| CYP2D6 inhibition | - | 0.8320 | 83.20% |
| CYP1A2 inhibition | - | 0.8807 | 88.07% |
| CYP2C8 inhibition | + | 0.5366 | 53.66% |
| CYP inhibitory promiscuity | - | 0.8174 | 81.74% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8010 | 80.10% |
| Carcinogenicity (trinary) | Non-required | 0.6097 | 60.97% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9156 | 91.56% |
| Skin irritation | - | 0.7837 | 78.37% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6427 | 64.27% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8741 | 87.41% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6941 | 69.41% |
| Acute Oral Toxicity (c) | III | 0.5925 | 59.25% |
| Estrogen receptor binding | + | 0.8230 | 82.30% |
| Androgen receptor binding | + | 0.7306 | 73.06% |
| Thyroid receptor binding | + | 0.5426 | 54.26% |
| Glucocorticoid receptor binding | + | 0.6075 | 60.75% |
| Aromatase binding | + | 0.6025 | 60.25% |
| PPAR gamma | + | 0.7269 | 72.69% |
| Honey bee toxicity | - | 0.7775 | 77.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.86% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.64% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.04% | 98.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.89% | 98.10% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.11% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.19% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.94% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.70% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.12% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.91% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.65% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.71% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.28% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.96% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.79% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.55% | 90.24% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 90.33% | 92.86% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.13% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.79% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.62% | 97.64% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.14% | 98.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.98% | 95.89% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 88.33% | 96.67% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 87.84% | 96.67% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.84% | 82.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.52% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.50% | 83.82% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 86.07% | 96.76% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.95% | 95.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.22% | 100.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 84.08% | 83.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.93% | 97.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.85% | 85.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.55% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.22% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.02% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.99% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.29% | 96.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.90% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.83% | 90.17% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.50% | 99.17% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.03% | 97.64% |
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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| There are no matching plants. |
| PubChem | 10652936 |
| LOTUS | LTS0036699 |
| wikiData | Q77498265 |