Xiamycin E
| Internal ID | e3c6659b-c5f9-40a6-b5f1-646569b52ff8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate |
| SMILES (Canonical) | CC12CCC(C(C1CC(=O)C3=C2C=C4C5=CC=CC=C5NC4=C3)(C)C(=O)OC)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC(=O)C3=C2C=C4C5=CC=CC=C5NC4=C3)(C)C(=O)OC)O |
| InChI | InChI=1S/C24H25NO4/c1-23-9-8-21(27)24(2,22(28)29-3)20(23)12-19(26)15-11-18-14(10-16(15)23)13-6-4-5-7-17(13)25-18/h4-7,10-11,20-21,25,27H,8-9,12H2,1-3H3/t20-,21+,23-,24+/m1/s1 |
| InChI Key | YSJQFTPGPPBWEH-JSRBNTPPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H25NO4 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 79.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL3785541 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.5180 | 51.80% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6156 | 61.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.9550 | 95.50% |
| P-glycoprotein inhibitior | + | 0.7141 | 71.41% |
| P-glycoprotein substrate | - | 0.5105 | 51.05% |
| CYP3A4 substrate | + | 0.7267 | 72.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8287 | 82.87% |
| CYP3A4 inhibition | - | 0.6196 | 61.96% |
| CYP2C9 inhibition | - | 0.8060 | 80.60% |
| CYP2C19 inhibition | - | 0.8268 | 82.68% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | + | 0.6608 | 66.08% |
| CYP2C8 inhibition | + | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | - | 0.8591 | 85.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5784 | 57.84% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9559 | 95.59% |
| Skin irritation | - | 0.7457 | 74.57% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7440 | 74.40% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9130 | 91.30% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6910 | 69.10% |
| Acute Oral Toxicity (c) | II | 0.3974 | 39.74% |
| Estrogen receptor binding | + | 0.7935 | 79.35% |
| Androgen receptor binding | + | 0.6545 | 65.45% |
| Thyroid receptor binding | + | 0.6492 | 64.92% |
| Glucocorticoid receptor binding | + | 0.7782 | 77.82% |
| Aromatase binding | + | 0.6496 | 64.96% |
| PPAR gamma | + | 0.6396 | 63.96% |
| Honey bee toxicity | - | 0.7640 | 76.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.28% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.88% | 94.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.10% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.65% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.23% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.73% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.29% | 91.79% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.72% | 92.67% |
| CHEMBL5028 | O14672 | ADAM10 | 86.11% | 97.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.49% | 92.98% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.48% | 92.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.35% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.95% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.53% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.20% | 95.83% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.74% | 98.59% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.37% | 83.82% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.76% | 97.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.27% | 100.00% |
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 | 127034221 |
| LOTUS | LTS0162144 |
| wikiData | Q105359755 |