Lichenysin A
| Internal ID | 6724b2c2-936b-4298-9ed5-dfe5528f5590 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-[[2-[[2-[[2-(butanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-[(1-dodecoxy-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H90N6O10/c1-13-16-17-18-19-20-21-22-23-24-26-65-49(64)43(35(12)15-3)55-47(62)38(29-33(8)9)52-45(60)39(30-41(57)58)53-48(63)42(34(10)11)54-46(61)37(28-32(6)7)51-44(59)36(27-31(4)5)50-40(56)25-14-2/h31-39,42-43H,13-30H2,1-12H3,(H,50,56)(H,51,59)(H,52,60)(H,53,63)(H,54,61)(H,55,62)(H,57,58) |
| InChI Key | SFIOBSPMMYZNBT-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C49H90N6O10 |
| Molecular Weight | 923.30 g/mol |
| Exact Mass | 922.67184309 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | 10.40 |
| Atomic LogP (AlogP) | 6.47 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 36 |
| RefChem:924732 |
| 3-((2-((2-((2-(butanoylamino)-4-methylpentanoyl)amino)-4-methylpentanoyl)amino)-3-methylbutanoyl)amino)-4-((1-((1-dodecoxy-3-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-4-oxobutanoic acid |
| SCHEMBL29773700 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7807 | 78.07% |
| Caco-2 | - | 0.8575 | 85.75% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7949 | 79.49% |
| OATP2B1 inhibitior | - | 0.7215 | 72.15% |
| OATP1B1 inhibitior | + | 0.8591 | 85.91% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9509 | 95.09% |
| P-glycoprotein inhibitior | + | 0.7387 | 73.87% |
| P-glycoprotein substrate | + | 0.7047 | 70.47% |
| CYP3A4 substrate | + | 0.6257 | 62.57% |
| CYP2C9 substrate | + | 0.6598 | 65.98% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.6672 | 66.72% |
| CYP2C9 inhibition | - | 0.8518 | 85.18% |
| CYP2C19 inhibition | - | 0.8481 | 84.81% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.9253 | 92.53% |
| CYP2C8 inhibition | + | 0.4435 | 44.35% |
| CYP inhibitory promiscuity | - | 0.9105 | 91.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6976 | 69.76% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | - | 0.8987 | 89.87% |
| Skin irritation | - | 0.8758 | 87.58% |
| Skin corrosion | - | 0.9757 | 97.57% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4029 | 40.29% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6929 | 69.29% |
| skin sensitisation | - | 0.9026 | 90.26% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7168 | 71.68% |
| Acute Oral Toxicity (c) | III | 0.7254 | 72.54% |
| Estrogen receptor binding | + | 0.8227 | 82.27% |
| Androgen receptor binding | + | 0.6427 | 64.27% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6391 | 63.91% |
| Aromatase binding | + | 0.6701 | 67.01% |
| PPAR gamma | + | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.9235 | 92.35% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5335 | 53.35% |
| Fish aquatic toxicity | + | 0.9156 | 91.56% |
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 | 99.78% | 98.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 98.85% | 97.06% |
| CHEMBL3468 | P55210 | Caspase-7 | 98.82% | 95.68% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.74% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.73% | 99.17% |
| CHEMBL4801 | P29466 | Caspase-1 | 98.29% | 96.85% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.77% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.19% | 93.56% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.88% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.33% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 94.29% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.18% | 100.00% |
| CHEMBL2334 | P42574 | Caspase-3 | 92.61% | 98.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.89% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.76% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.61% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.15% | 93.31% |
| CHEMBL3308 | P55212 | Caspase-6 | 91.09% | 97.56% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.93% | 89.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.92% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.50% | 93.67% |
| CHEMBL268 | P43235 | Cathepsin K | 89.46% | 96.85% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.26% | 97.21% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.72% | 87.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.65% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.54% | 96.90% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.33% | 93.04% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.24% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.23% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.76% | 89.50% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 86.54% | 85.40% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 86.45% | 92.26% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 84.77% | 90.65% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.69% | 97.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.27% | 98.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.77% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.58% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.58% | 96.47% |
| CHEMBL3629 | P68400 | Casein kinase II alpha | 83.36% | 98.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.69% | 98.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.12% | 93.00% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 81.74% | 93.85% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.35% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.21% | 94.45% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.08% | 95.52% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.77% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.42% | 94.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.31% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122233594 |
| LOTUS | LTS0083546 |
| wikiData | Q105251775 |