Leualacin D
| Internal ID | 3f6dc648-c40c-476e-9afb-5c81f326544f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R,5S,8S,11S)-11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H45N3O7/c1-18(2)15-23-28(36)32-26(20(5)6)30(38)40-24(16-19(3)4)29(37)33(7)22(17-21-11-9-8-10-12-21)27(35)31-14-13-25(34)39-23/h8-12,18-20,22-24,26H,13-17H2,1-7H3,(H,31,35)(H,32,36)/t22-,23+,24-,26-/m0/s1 |
| InChI Key | WZUMIQLQFAWCKV-UHCVVMIDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H45N3O7 |
| Molecular Weight | 559.70 g/mol |
| Exact Mass | 559.32575078 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7114 | 71.14% |
| Caco-2 | - | 0.7389 | 73.89% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5381 | 53.81% |
| OATP2B1 inhibitior | - | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | + | 0.9088 | 90.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9031 | 90.31% |
| P-glycoprotein inhibitior | + | 0.8515 | 85.15% |
| P-glycoprotein substrate | + | 0.7400 | 74.00% |
| CYP3A4 substrate | + | 0.5989 | 59.89% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.8490 | 84.90% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.7972 | 79.72% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | - | 0.9409 | 94.09% |
| CYP2C8 inhibition | - | 0.7239 | 72.39% |
| CYP inhibitory promiscuity | - | 0.9809 | 98.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9626 | 96.26% |
| Skin irritation | - | 0.7869 | 78.69% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6994 | 69.94% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8825 | 88.25% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8542 | 85.42% |
| Acute Oral Toxicity (c) | III | 0.6607 | 66.07% |
| Estrogen receptor binding | + | 0.6783 | 67.83% |
| Androgen receptor binding | + | 0.6054 | 60.54% |
| Thyroid receptor binding | + | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | + | 0.7210 | 72.10% |
| Aromatase binding | + | 0.5363 | 53.63% |
| PPAR gamma | + | 0.7418 | 74.18% |
| Honey bee toxicity | - | 0.8547 | 85.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.5362 | 53.62% |
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 | 99.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.38% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.49% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.13% | 90.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.59% | 89.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.27% | 98.59% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.36% | 98.57% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.67% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.17% | 95.93% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.76% | 88.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.74% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.23% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.07% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.70% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.68% | 91.11% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.83% | 89.44% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.65% | 95.50% |
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 | 139589665 |
| LOTUS | LTS0245279 |
| wikiData | Q105323510 |