Leualacin B
| Internal ID | 12d03cf7-b1a3-43e8-a8bb-67262d48e444 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R,5S,8S,11S,15R)-11-benzyl-10,15-dimethyl-2,5,8-tris(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone |
| SMILES (Canonical) | CC1CNC(=O)C(N(C(=O)C(OC(=O)C(NC(=O)C(OC1=O)CC(C)C)CC(C)C)CC(C)C)C)CC2=CC=CC=C2 |
| SMILES (Isomeric) | C[C@@H]1CNC(=O)[C@@H](N(C(=O)[C@@H](OC(=O)[C@@H](NC(=O)[C@H](OC1=O)CC(C)C)CC(C)C)CC(C)C)C)CC2=CC=CC=C2 |
| InChI | InChI=1S/C32H49N3O7/c1-19(2)14-24-32(40)42-27(16-21(5)6)30(38)35(8)25(17-23-12-10-9-11-13-23)28(36)33-18-22(7)31(39)41-26(15-20(3)4)29(37)34-24/h9-13,19-22,24-27H,14-18H2,1-8H3,(H,33,36)(H,34,37)/t22-,24+,25+,26-,27+/m1/s1 |
| InChI Key | PEMAMRSZAFPWDB-UOJUTNHLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H49N3O7 |
| Molecular Weight | 587.70 g/mol |
| Exact Mass | 587.35705091 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7718 | 77.18% |
| Caco-2 | - | 0.7449 | 74.49% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6200 | 62.00% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8680 | 86.80% |
| OATP1B3 inhibitior | + | 0.9025 | 90.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9356 | 93.56% |
| P-glycoprotein inhibitior | + | 0.8422 | 84.22% |
| P-glycoprotein substrate | + | 0.7741 | 77.41% |
| CYP3A4 substrate | + | 0.6137 | 61.37% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.9379 | 93.79% |
| CYP2C9 inhibition | - | 0.8911 | 89.11% |
| CYP2C19 inhibition | - | 0.8125 | 81.25% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.9346 | 93.46% |
| CYP2C8 inhibition | - | 0.7361 | 73.61% |
| CYP inhibitory promiscuity | - | 0.9808 | 98.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6263 | 62.63% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9494 | 94.94% |
| Skin irritation | - | 0.7793 | 77.93% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7698 | 76.98% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6026 | 60.26% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8178 | 81.78% |
| Acute Oral Toxicity (c) | III | 0.6593 | 65.93% |
| Estrogen receptor binding | + | 0.7002 | 70.02% |
| Androgen receptor binding | + | 0.6467 | 64.67% |
| Thyroid receptor binding | + | 0.5498 | 54.98% |
| Glucocorticoid receptor binding | + | 0.7303 | 73.03% |
| Aromatase binding | + | 0.5733 | 57.33% |
| PPAR gamma | + | 0.7352 | 73.52% |
| Honey bee toxicity | - | 0.8288 | 82.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4542 | 45.42% |
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 | 99.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.54% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.73% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.85% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.98% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.16% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.37% | 93.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.93% | 96.31% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.66% | 93.67% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 81.82% | 93.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.00% | 98.57% |
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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| PubChem | 139589664 |
| LOTUS | LTS0073757 |
| wikiData | Q105207178 |