Leualacin F
| Internal ID | 5fc86b25-5c39-410a-8c99-098d0fee20dc |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R,5S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-2,5,8-tris(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H45N3O8/c1-17(2)13-23-30(39)41-25(15-19(5)6)29(38)32-22(16-20-7-9-21(34)10-8-20)27(36)31-12-11-26(35)40-24(14-18(3)4)28(37)33-23/h7-10,17-19,22-25,34H,11-16H2,1-6H3,(H,31,36)(H,32,38)(H,33,37)/t22-,23-,24+,25-/m0/s1 |
| InChI Key | VETVMJJYHCWIJV-JBXUNAHCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H45N3O8 |
| Molecular Weight | 575.70 g/mol |
| Exact Mass | 575.32066540 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| CHEMBL4079299 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6192 | 61.92% |
| Caco-2 | - | 0.8315 | 83.15% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7401 | 74.01% |
| OATP2B1 inhibitior | - | 0.7189 | 71.89% |
| OATP1B1 inhibitior | + | 0.8158 | 81.58% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9466 | 94.66% |
| P-glycoprotein inhibitior | + | 0.7918 | 79.18% |
| P-glycoprotein substrate | + | 0.7344 | 73.44% |
| CYP3A4 substrate | + | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | - | 0.9050 | 90.50% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.8955 | 89.55% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.9344 | 93.44% |
| CYP2C8 inhibition | - | 0.5853 | 58.53% |
| CYP inhibitory promiscuity | - | 0.9804 | 98.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6706 | 67.06% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | - | 0.7832 | 78.32% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.6991 | 69.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4804 | 48.04% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5569 | 55.69% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7407 | 74.07% |
| Acute Oral Toxicity (c) | III | 0.6475 | 64.75% |
| Estrogen receptor binding | + | 0.7421 | 74.21% |
| Androgen receptor binding | + | 0.6637 | 66.37% |
| Thyroid receptor binding | + | 0.5295 | 52.95% |
| Glucocorticoid receptor binding | + | 0.6932 | 69.32% |
| Aromatase binding | + | 0.6143 | 61.43% |
| PPAR gamma | + | 0.7763 | 77.63% |
| Honey bee toxicity | - | 0.8518 | 85.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.5657 | 56.57% |
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 | 98.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.47% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.20% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.90% | 90.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.74% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.56% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.87% | 97.79% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.04% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.48% | 85.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 86.34% | 92.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.26% | 88.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.20% | 98.35% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.70% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.67% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.39% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.23% | 98.59% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.86% | 96.61% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.60% | 83.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.57% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.12% | 91.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.87% | 95.93% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 82.46% | 99.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.40% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137651072 |
| LOTUS | LTS0139564 |
| wikiData | Q105284855 |