Micropeptin F
| Internal ID | 52d90fd7-e05d-432a-9021-e40bd4295890 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H75N7O14/c1-8-9-10-11-12-13-41(62)53-36(23-25-43(64)65)46(66)57-45-31(6)73-52(72)44(30(4)5)56-48(68)39(28-33-16-20-35(61)21-17-33)58(7)51(71)40(26-29(2)3)59-42(63)24-22-37(50(59)70)54-47(67)38(55-49(45)69)27-32-14-18-34(60)19-15-32/h14-21,29-31,36-40,42,44-45,60-61,63H,8-13,22-28H2,1-7H3,(H,53,62)(H,54,67)(H,55,69)(H,56,68)(H,57,66)(H,64,65)/t31-,36+,37+,38+,39+,40+,42-,44+,45+/m1/s1 |
| InChI Key | LDXXBAHTNLNWIZ-WXCLYRHNSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C52H75N7O14 |
| Molecular Weight | 1022.20 g/mol |
| Exact Mass | 1021.53720009 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 19 |
| CHEMBL539711 |
| DTXSID601046433 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5576 | 55.76% |
| Caco-2 | - | 0.8665 | 86.65% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5061 | 50.61% |
| OATP2B1 inhibitior | - | 0.7189 | 71.89% |
| OATP1B1 inhibitior | + | 0.8120 | 81.20% |
| OATP1B3 inhibitior | + | 0.9040 | 90.40% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.9157 | 91.57% |
| P-glycoprotein inhibitior | + | 0.7440 | 74.40% |
| P-glycoprotein substrate | + | 0.8886 | 88.86% |
| CYP3A4 substrate | + | 0.7284 | 72.84% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.6017 | 60.17% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.8374 | 83.74% |
| CYP2D6 inhibition | - | 0.8515 | 85.15% |
| CYP1A2 inhibition | - | 0.9278 | 92.78% |
| CYP2C8 inhibition | + | 0.7248 | 72.48% |
| CYP inhibitory promiscuity | - | 0.9619 | 96.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9018 | 90.18% |
| Skin irritation | - | 0.7939 | 79.39% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6441 | 64.41% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8957 | 89.57% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7670 | 76.70% |
| Acute Oral Toxicity (c) | III | 0.6664 | 66.64% |
| Estrogen receptor binding | + | 0.8332 | 83.32% |
| Androgen receptor binding | + | 0.7313 | 73.13% |
| Thyroid receptor binding | + | 0.5822 | 58.22% |
| Glucocorticoid receptor binding | + | 0.6064 | 60.64% |
| Aromatase binding | + | 0.6026 | 60.26% |
| PPAR gamma | + | 0.7858 | 78.58% |
| Honey bee toxicity | - | 0.7616 | 76.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6915 | 69.15% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 | 99.95% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.18% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.48% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.35% | 83.82% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.35% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.13% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.11% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.09% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.99% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.63% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.76% | 90.71% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.70% | 98.57% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.16% | 93.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.90% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.81% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.62% | 82.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.37% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.68% | 97.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.11% | 94.66% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.07% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.79% | 99.35% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.43% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.20% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.87% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.79% | 99.23% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.72% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.58% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.28% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.27% | 91.19% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.05% | 93.04% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 85.01% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.91% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.72% | 95.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.29% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.78% | 97.23% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.35% | 97.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.95% | 100.00% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 81.57% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.54% | 96.47% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.44% | 97.33% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.04% | 97.06% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.06% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42638301 |
| LOTUS | LTS0090194 |
| wikiData | Q77566776 |