Microginin 770
| Internal ID | 66f7fd03-d6bc-49d4-bccd-927daad1df05 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H63N5O9/c1-7-8-9-10-11-12-31(42-6)36(49)40(53)46-35(26(4)5)39(52)44-33(23-25(2)3)38(51)43-32(22-17-27-13-18-29(47)19-14-27)37(50)45-34(41(54)55)24-28-15-20-30(48)21-16-28/h13-16,18-21,25-26,31-36,42,47-49H,7-12,17,22-24H2,1-6H3,(H,43,51)(H,44,52)(H,45,50)(H,46,53)(H,54,55) |
| InChI Key | YSNCVQPXJAIHHN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H63N5O9 |
| Molecular Weight | 770.00 g/mol |
| Exact Mass | 769.46257860 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 25 |
| DTXSID601334014 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8313 | 83.13% |
| Caco-2 | - | 0.8776 | 87.76% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7657 | 76.57% |
| OATP2B1 inhibitior | + | 0.5631 | 56.31% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.8914 | 89.14% |
| P-glycoprotein inhibitior | + | 0.7318 | 73.18% |
| P-glycoprotein substrate | + | 0.8641 | 86.41% |
| CYP3A4 substrate | + | 0.6669 | 66.69% |
| CYP2C9 substrate | + | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.7293 | 72.93% |
| CYP3A4 inhibition | + | 0.5815 | 58.15% |
| CYP2C9 inhibition | - | 0.6834 | 68.34% |
| CYP2C19 inhibition | - | 0.7268 | 72.68% |
| CYP2D6 inhibition | - | 0.8470 | 84.70% |
| CYP1A2 inhibition | - | 0.8799 | 87.99% |
| CYP2C8 inhibition | + | 0.6052 | 60.52% |
| CYP inhibitory promiscuity | - | 0.7762 | 77.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6868 | 68.68% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.8067 | 80.67% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3591 | 35.91% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6186 | 61.86% |
| Acute Oral Toxicity (c) | III | 0.7119 | 71.19% |
| Estrogen receptor binding | + | 0.8508 | 85.08% |
| Androgen receptor binding | + | 0.7894 | 78.94% |
| Thyroid receptor binding | + | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | + | 0.6219 | 62.19% |
| Aromatase binding | + | 0.5614 | 56.14% |
| PPAR gamma | + | 0.7512 | 75.12% |
| Honey bee toxicity | - | 0.8590 | 85.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 99.93% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.23% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 99.03% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.09% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.76% | 93.67% |
| CHEMBL268 | P43235 | Cathepsin K | 96.46% | 96.85% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.47% | 99.35% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 94.69% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.66% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.17% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.02% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.63% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.07% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.84% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.50% | 90.71% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.48% | 89.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.35% | 92.29% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.78% | 98.35% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.73% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.43% | 100.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 89.36% | 92.80% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.04% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.73% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.27% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.14% | 97.29% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.12% | 90.24% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.08% | 93.04% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.91% | 90.20% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 87.57% | 96.37% |
| CHEMBL227 | P30556 | Type-1 angiotensin II receptor | 87.20% | 99.53% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.72% | 91.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.56% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.47% | 95.50% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.66% | 95.52% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.41% | 97.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.24% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.45% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.92% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.64% | 98.03% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.25% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.97% | 96.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.56% | 94.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.31% | 98.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.51% | 96.90% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.35% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683730 |
| LOTUS | LTS0065840 |
| wikiData | Q104246166 |