Micropeptin HU1041
| Internal ID | 49644b7c-3b38-4cf1-ad2e-1dd391b1afbc |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-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]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H60ClN9O18S2/c1-7-19(4)31-37(57)48(6)25(16-21-10-12-26(50)22(40)15-21)33(53)46-29(18(2)3)38(58)66-20(5)30(47-34(54)27(67-69(62,63)64)17-65-68(59,60)61)35(55)44-23(9-8-14-43-39(41)42)32(52)45-24-11-13-28(51)49(31)36(24)56/h10,12,15,18-20,23-25,27-31,50-51H,7-9,11,13-14,16-17H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t19-,20+,23-,24-,25-,27+,28+,29-,30-,31-/m0/s1 |
| InChI Key | CDNBDTGIQPIOQU-JJSZTCTISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C39H60ClN9O18S2 |
| Molecular Weight | 1042.50 g/mol |
| Exact Mass | 1041.3186261 g/mol |
| Topological Polar Surface Area (TPSA) | 432.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -2.63 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7045 | 70.45% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5472 | 54.72% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8120 | 81.20% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7830 | 78.30% |
| P-glycoprotein inhibitior | + | 0.7454 | 74.54% |
| P-glycoprotein substrate | + | 0.8678 | 86.78% |
| CYP3A4 substrate | + | 0.7452 | 74.52% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.7916 | 79.16% |
| CYP2C9 inhibition | - | 0.6918 | 69.18% |
| CYP2C19 inhibition | - | 0.6397 | 63.97% |
| CYP2D6 inhibition | - | 0.8427 | 84.27% |
| CYP1A2 inhibition | - | 0.6978 | 69.78% |
| CYP2C8 inhibition | + | 0.8044 | 80.44% |
| CYP inhibitory promiscuity | - | 0.9006 | 90.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5635 | 56.35% |
| Carcinogenicity (trinary) | Non-required | 0.5552 | 55.52% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.7563 | 75.63% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4812 | 48.12% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8218 | 82.18% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7724 | 77.24% |
| Acute Oral Toxicity (c) | III | 0.5758 | 57.58% |
| Estrogen receptor binding | + | 0.8279 | 82.79% |
| Androgen receptor binding | + | 0.7284 | 72.84% |
| Thyroid receptor binding | + | 0.6265 | 62.65% |
| Glucocorticoid receptor binding | + | 0.6450 | 64.50% |
| Aromatase binding | + | 0.6480 | 64.80% |
| PPAR gamma | + | 0.7922 | 79.22% |
| Honey bee toxicity | - | 0.6804 | 68.04% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5148 | 51.48% |
| Fish aquatic toxicity | + | 0.9357 | 93.57% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.61% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.37% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.71% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.43% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.46% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.93% | 93.03% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 95.65% | 95.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.62% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.59% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.52% | 95.56% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 94.98% | 96.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.40% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.15% | 92.88% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.75% | 96.31% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.49% | 98.57% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.30% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.06% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.89% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.31% | 80.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.28% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.91% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.56% | 98.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.43% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.06% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.89% | 86.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.50% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.21% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.16% | 94.00% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 85.01% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.85% | 92.29% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.78% | 99.15% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.01% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.97% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.23% | 96.21% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.98% | 89.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.94% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.59% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.49% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.20% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.25% | 97.25% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.03% | 92.32% |
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 | 44254976 |
| LOTUS | LTS0043680 |
| wikiData | Q104246199 |