Xiamycin D
| Internal ID | 596b2971-6c50-4c0d-a5bc-aaa5374e4201 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids |
| IUPAC Name | methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO4/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/h4-7,10-11,19-21,25-27H,8-9,12H2,1-3H3/t19-,20+,21-,23+,24-/m0/s1 |
| InChI Key | WOBXCEFZSIDGSC-SKWRHMBASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H27NO4 |
| Molecular Weight | 393.50 g/mol |
| Exact Mass | 393.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 82.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL3785534 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.4891 | 48.91% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5747 | 57.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8830 | 88.30% |
| OATP1B3 inhibitior | + | 0.8892 | 88.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.9582 | 95.82% |
| P-glycoprotein inhibitior | - | 0.4508 | 45.08% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7314 | 73.14% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7322 | 73.22% |
| CYP3A4 inhibition | - | 0.6160 | 61.60% |
| CYP2C9 inhibition | - | 0.7977 | 79.77% |
| CYP2C19 inhibition | - | 0.7789 | 77.89% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | + | 0.6736 | 67.36% |
| CYP2C8 inhibition | + | 0.7519 | 75.19% |
| CYP inhibitory promiscuity | - | 0.7821 | 78.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5746 | 57.46% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9507 | 95.07% |
| Skin irritation | - | 0.7321 | 73.21% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7068 | 70.68% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6334 | 63.34% |
| skin sensitisation | - | 0.9031 | 90.31% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7265 | 72.65% |
| Acute Oral Toxicity (c) | III | 0.4297 | 42.97% |
| Estrogen receptor binding | + | 0.8539 | 85.39% |
| Androgen receptor binding | + | 0.7125 | 71.25% |
| Thyroid receptor binding | + | 0.7315 | 73.15% |
| Glucocorticoid receptor binding | + | 0.8072 | 80.72% |
| Aromatase binding | + | 0.6437 | 64.37% |
| PPAR gamma | + | 0.5612 | 56.12% |
| Honey bee toxicity | - | 0.7967 | 79.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 | 99.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.57% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 95.66% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.18% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.20% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.11% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.65% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.13% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 85.66% | 97.50% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.25% | 91.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.74% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.48% | 89.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.48% | 94.97% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.38% | 92.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.08% | 92.67% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.75% | 97.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.82% | 91.19% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.96% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127034220 |
| LOTUS | LTS0178328 |
| wikiData | Q105309424 |