Leualacin C
| Internal ID | f6ca1854-d3a3-4294-9b9e-a1d6dbf21731 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R,5S,8S,11S)-11-benzyl-2,5,8-tris(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone |
| SMILES (Canonical) | CC(C)CC1C(=O)OC(C(=O)NC(C(=O)NCCC(=O)OC(C(=O)N1)CC(C)C)CC2=CC=CC=C2)CC(C)C |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)O[C@H](C(=O)N[C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N1)CC(C)C)CC2=CC=CC=C2)CC(C)C |
| InChI | InChI=1S/C30H45N3O7/c1-18(2)14-23-30(38)40-25(16-20(5)6)29(37)32-22(17-21-10-8-7-9-11-21)27(35)31-13-12-26(34)39-24(15-19(3)4)28(36)33-23/h7-11,18-20,22-25H,12-17H2,1-6H3,(H,31,35)(H,32,37)(H,33,36)/t22-,23-,24+,25-/m0/s1 |
| InChI Key | PAJNDRQBUAUEIG-JBXUNAHCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H45N3O7 |
| Molecular Weight | 559.70 g/mol |
| Exact Mass | 559.32575078 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| CHEMBL4097328 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6903 | 69.03% |
| Caco-2 | - | 0.8007 | 80.07% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6936 | 69.36% |
| OATP2B1 inhibitior | - | 0.7203 | 72.03% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9672 | 96.72% |
| P-glycoprotein inhibitior | + | 0.8285 | 82.85% |
| P-glycoprotein substrate | + | 0.6483 | 64.83% |
| CYP3A4 substrate | + | 0.5351 | 53.51% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.8969 | 89.69% |
| CYP2C9 inhibition | - | 0.9160 | 91.60% |
| CYP2C19 inhibition | - | 0.8646 | 86.46% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | - | 0.9278 | 92.78% |
| CYP2C8 inhibition | - | 0.7906 | 79.06% |
| CYP inhibitory promiscuity | - | 0.9671 | 96.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6737 | 67.37% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.7905 | 79.05% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7157 | 71.57% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7039 | 70.39% |
| Acute Oral Toxicity (c) | III | 0.6387 | 63.87% |
| Estrogen receptor binding | + | 0.6955 | 69.55% |
| Androgen receptor binding | + | 0.5900 | 59.00% |
| Thyroid receptor binding | + | 0.5429 | 54.29% |
| Glucocorticoid receptor binding | + | 0.6752 | 67.52% |
| Aromatase binding | + | 0.5481 | 54.81% |
| PPAR gamma | + | 0.7791 | 77.91% |
| Honey bee toxicity | - | 0.8617 | 86.17% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.5886 | 58.86% |
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 | 98.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.35% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.91% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.88% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.30% | 94.73% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.33% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.56% | 95.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.75% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.96% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.63% | 85.14% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 80.08% | 92.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101631310 |
| LOTUS | LTS0179108 |
| wikiData | Q105204559 |