Permetin A
| Internal ID | 8599d41c-6342-4fe0-b223-4dabfbc4fe3c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 12,21,27-tris(2-aminoethyl)-18-benzyl-24,31-di(butan-2-yl)-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H92N12O12/c1-11-32(9)42-27-43(68)58-35(18-21-55)47(70)66-45(33(10)12-2)53(76)60-36(19-22-56)46(69)62-40(26-34-16-14-13-15-17-34)51(74)61-38(24-29(3)4)49(72)59-37(20-23-57)48(71)65-44(31(7)8)52(75)63-39(25-30(5)6)50(73)64-41(28-67)54(77)78-42/h13-17,29-33,35-42,44-45,67H,11-12,18-28,55-57H2,1-10H3,(H,58,68)(H,59,72)(H,60,76)(H,61,74)(H,62,69)(H,63,75)(H,64,73)(H,65,71)(H,66,70) |
| InChI Key | NPQJTPHMCZYCNP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C54H92N12O12 |
| Molecular Weight | 1101.40 g/mol |
| Exact Mass | 1100.69576642 g/mol |
| Topological Polar Surface Area (TPSA) | 386.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | -1.21 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 18 |
| Permycin A |
| NLF-II |
| BRN 5801301 |
| 71888-70-5 |
| Antibiotic NLF-II |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7388 | 73.88% |
| Caco-2 | - | 0.8641 | 86.41% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5473 | 54.73% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | + | 0.7468 | 74.68% |
| P-glycoprotein substrate | + | 0.8094 | 80.94% |
| CYP3A4 substrate | + | 0.6240 | 62.40% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.7735 | 77.35% |
| CYP3A4 inhibition | - | 0.5977 | 59.77% |
| CYP2C9 inhibition | - | 0.9401 | 94.01% |
| CYP2C19 inhibition | - | 0.9065 | 90.65% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.9188 | 91.88% |
| CYP2C8 inhibition | + | 0.4706 | 47.06% |
| CYP inhibitory promiscuity | - | 0.9838 | 98.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6368 | 63.68% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.7880 | 78.80% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.7128 | 71.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6760 | 67.60% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8728 | 87.28% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.7900 | 79.00% |
| Androgen receptor binding | + | 0.6897 | 68.97% |
| Thyroid receptor binding | + | 0.5336 | 53.36% |
| Glucocorticoid receptor binding | + | 0.6430 | 64.30% |
| Aromatase binding | + | 0.6576 | 65.76% |
| PPAR gamma | + | 0.8172 | 81.72% |
| Honey bee toxicity | - | 0.8048 | 80.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7029 | 70.29% |
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 | 99.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.07% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.45% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.19% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.31% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.12% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.61% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.40% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.64% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.89% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.30% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.71% | 91.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.65% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.46% | 95.93% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.09% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.79% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.27% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.07% | 90.08% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.84% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 172928 |
| LOTUS | LTS0129329 |
| wikiData | Q104179883 |