Microcystin-FA
| Internal ID | 1b2f0b49-5925-461c-9752-337d32f72993 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2=CC=CC=C2)C(=O)O)C)C)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CC=CC=C2)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C |
| InChI | InChI=1S/C49H65N7O12/c1-27(24-28(2)39(68-9)26-35-18-14-11-15-19-35)20-21-36-29(3)42(58)53-37(48(64)65)22-23-40(57)56(8)33(7)46(62)51-32(6)45(61)54-38(25-34-16-12-10-13-17-34)47(63)55-41(49(66)67)30(4)43(59)50-31(5)44(60)52-36/h10-21,24,28-32,36-39,41H,7,22-23,25-26H2,1-6,8-9H3,(H,50,59)(H,51,62)(H,52,60)(H,53,58)(H,54,61)(H,55,63)(H,64,65)(H,66,67)/b21-20+,27-24+/t28-,29-,30-,31-,32+,36-,37+,38-,39-,41+/m0/s1 |
| InChI Key | CQSVGARFVXWFCH-MGMRBZFQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H65N7O12 |
| Molecular Weight | 944.10 g/mol |
| Exact Mass | 943.46912053 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 11 |
| Microcystin-FA |
| DTXSID601046902 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6720 | 67.20% |
| Caco-2 | - | 0.8657 | 86.57% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7101 | 71.01% |
| OATP2B1 inhibitior | + | 0.5638 | 56.38% |
| OATP1B1 inhibitior | + | 0.8411 | 84.11% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9289 | 92.89% |
| BSEP inhibitior | + | 0.8899 | 88.99% |
| P-glycoprotein inhibitior | + | 0.7510 | 75.10% |
| P-glycoprotein substrate | + | 0.8149 | 81.49% |
| CYP3A4 substrate | + | 0.7243 | 72.43% |
| CYP2C9 substrate | + | 0.5710 | 57.10% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | + | 0.6804 | 68.04% |
| CYP2C9 inhibition | - | 0.7120 | 71.20% |
| CYP2C19 inhibition | - | 0.7169 | 71.69% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | - | 0.8103 | 81.03% |
| CYP2C8 inhibition | + | 0.6884 | 68.84% |
| CYP inhibitory promiscuity | - | 0.6358 | 63.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5939 | 59.39% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9042 | 90.42% |
| Skin irritation | - | 0.7779 | 77.79% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7030 | 70.30% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5389 | 53.89% |
| skin sensitisation | - | 0.8715 | 87.15% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8319 | 83.19% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | + | 0.8025 | 80.25% |
| Androgen receptor binding | + | 0.7521 | 75.21% |
| Thyroid receptor binding | + | 0.6187 | 61.87% |
| Glucocorticoid receptor binding | + | 0.6719 | 67.19% |
| Aromatase binding | + | 0.5746 | 57.46% |
| PPAR gamma | + | 0.7876 | 78.76% |
| Honey bee toxicity | - | 0.7150 | 71.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9124 | 91.24% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.95% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.58% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.46% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.53% | 91.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.27% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.92% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.22% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.43% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.72% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.98% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.51% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.33% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.01% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.86% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.19% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.39% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.51% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587197 |
| LOTUS | LTS0138751 |
| wikiData | Q77560200 |