Xiamycin C
| Internal ID | 713fe07f-3c64-44a0-9a0c-e3c7ca085128 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids |
| IUPAC Name | (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-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25NO4/c1-22-8-7-20(26)23(2,21(27)28)19(22)11-18(25)14-10-17-13(9-15(14)22)12-5-3-4-6-16(12)24-17/h3-6,9-10,18-20,24-26H,7-8,11H2,1-2H3,(H,27,28)/t18-,19+,20-,22+,23-/m0/s1 |
| InChI Key | ZTZLJSSMDDCXOV-SSQPMERFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H25NO4 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 93.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| (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-carboxylic acid |
| (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-carboxylic acid |
| RefChem:195350 |
| CHEMBL3786857 |
| SCHEMBL30301792 |
| CHEBI:227192 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.5643 | 56.43% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5900 | 59.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.8891 | 88.91% |
| P-glycoprotein inhibitior | - | 0.6486 | 64.86% |
| P-glycoprotein substrate | - | 0.6034 | 60.34% |
| CYP3A4 substrate | + | 0.6862 | 68.62% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8024 | 80.24% |
| CYP3A4 inhibition | - | 0.8037 | 80.37% |
| CYP2C9 inhibition | - | 0.8852 | 88.52% |
| CYP2C19 inhibition | - | 0.8411 | 84.11% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.5065 | 50.65% |
| CYP2C8 inhibition | + | 0.6841 | 68.41% |
| CYP inhibitory promiscuity | - | 0.8369 | 83.69% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5916 | 59.16% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.7020 | 70.20% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6961 | 69.61% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5959 | 59.59% |
| skin sensitisation | - | 0.8783 | 87.83% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7236 | 72.36% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.8362 | 83.62% |
| Androgen receptor binding | + | 0.7064 | 70.64% |
| Thyroid receptor binding | + | 0.7551 | 75.51% |
| Glucocorticoid receptor binding | + | 0.7524 | 75.24% |
| Aromatase binding | + | 0.7376 | 73.76% |
| PPAR gamma | + | 0.6522 | 65.22% |
| Honey bee toxicity | - | 0.9050 | 90.50% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 | 97.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.68% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.26% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.70% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.50% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.41% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.91% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.36% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.73% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.22% | 100.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.38% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.19% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.07% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.06% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127034219 |
| LOTUS | LTS0082812 |
| wikiData | Q105383382 |