Microginin 598
| Internal ID | 190aae26-af52-40fd-b5f7-1a38ed720a2b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43ClN4O8/c1-17(34)23(32-26(38)24(36)20(30)8-5-3-2-4-6-14-29)27(39)33-15-7-9-22(33)25(37)31-21(28(40)41)16-18-10-12-19(35)13-11-18/h10-13,17,20-24,34-36H,2-9,14-16,30H2,1H3,(H,31,37)(H,32,38)(H,40,41) |
| InChI Key | NXGFQTNWNWRMQX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H43ClN4O8 |
| Molecular Weight | 599.10 g/mol |
| Exact Mass | 598.2769420 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 17 |
| DTXSID801046960 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6242 | 62.42% |
| Caco-2 | - | 0.9021 | 90.21% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5204 | 52.04% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4880 | 48.80% |
| P-glycoprotein inhibitior | + | 0.5810 | 58.10% |
| P-glycoprotein substrate | + | 0.7500 | 75.00% |
| CYP3A4 substrate | + | 0.7030 | 70.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7774 | 77.74% |
| CYP3A4 inhibition | - | 0.8101 | 81.01% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.8450 | 84.50% |
| CYP2D6 inhibition | - | 0.8965 | 89.65% |
| CYP1A2 inhibition | - | 0.8561 | 85.61% |
| CYP2C8 inhibition | + | 0.4450 | 44.50% |
| CYP inhibitory promiscuity | - | 0.9136 | 91.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5725 | 57.25% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9411 | 94.11% |
| Skin irritation | - | 0.7504 | 75.04% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3926 | 39.26% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5765 | 57.65% |
| skin sensitisation | - | 0.8752 | 87.52% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7952 | 79.52% |
| Acute Oral Toxicity (c) | III | 0.6244 | 62.44% |
| Estrogen receptor binding | + | 0.7196 | 71.96% |
| Androgen receptor binding | + | 0.6644 | 66.44% |
| Thyroid receptor binding | - | 0.5633 | 56.33% |
| Glucocorticoid receptor binding | + | 0.5568 | 55.68% |
| Aromatase binding | + | 0.5459 | 54.59% |
| PPAR gamma | + | 0.6255 | 62.55% |
| Honey bee toxicity | - | 0.8766 | 87.66% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5581 | 55.81% |
| Fish aquatic toxicity | + | 0.7025 | 70.25% |
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 | 99.65% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.80% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.90% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.84% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.83% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.70% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.09% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.83% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.75% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.59% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.82% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.07% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.98% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.44% | 91.11% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.09% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.78% | 98.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.40% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.98% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.41% | 97.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.16% | 90.20% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.96% | 93.99% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.61% | 96.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.84% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.76% | 90.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.42% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.21% | 91.19% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 86.19% | 95.52% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.28% | 90.17% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 85.13% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.37% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.22% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.03% | 97.64% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.80% | 85.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.43% | 91.76% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.20% | 94.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.57% | 97.23% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.00% | 97.50% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 81.47% | 92.86% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.46% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.35% | 97.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.65% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.37% | 94.33% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.17% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684951 |
| LOTUS | LTS0267171 |
| wikiData | Q104246364 |