Chloroxiamycin
| Internal ID | 53d91bd1-b24c-4544-acb2-c0c7b301d7dd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | (16R,17S,18S,21S)-12-chloro-18-hydroxy-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/C23H24ClNO3/c1-22-10-9-18(26)23(2,21(27)28)17(22)8-7-13-15(22)11-14-12-5-3-4-6-16(12)25-20(14)19(13)24/h3-6,11,17-18,25-26H,7-10H2,1-2H3,(H,27,28)/t17-,18+,22-,23+/m1/s1 |
| InChI Key | BICHPFOJNXXLDH-FKKSXTGDSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H24ClNO3 |
| Molecular Weight | 397.90 g/mol |
| Exact Mass | 397.1444713 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL3786027 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.5322 | 53.22% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5235 | 52.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9474 | 94.74% |
| P-glycoprotein inhibitior | - | 0.5801 | 58.01% |
| P-glycoprotein substrate | - | 0.5696 | 56.96% |
| CYP3A4 substrate | + | 0.7161 | 71.61% |
| CYP2C9 substrate | - | 0.8125 | 81.25% |
| CYP2D6 substrate | - | 0.8188 | 81.88% |
| CYP3A4 inhibition | - | 0.7871 | 78.71% |
| CYP2C9 inhibition | - | 0.8005 | 80.05% |
| CYP2C19 inhibition | - | 0.6688 | 66.88% |
| CYP2D6 inhibition | - | 0.8624 | 86.24% |
| CYP1A2 inhibition | - | 0.5079 | 50.79% |
| CYP2C8 inhibition | + | 0.7399 | 73.99% |
| CYP inhibitory promiscuity | - | 0.6433 | 64.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8038 | 80.38% |
| Carcinogenicity (trinary) | Non-required | 0.4640 | 46.40% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9812 | 98.12% |
| Skin irritation | - | 0.7235 | 72.35% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8668 | 86.68% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6334 | 63.34% |
| skin sensitisation | - | 0.8434 | 84.34% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8743 | 87.43% |
| Acute Oral Toxicity (c) | III | 0.5009 | 50.09% |
| Estrogen receptor binding | + | 0.9186 | 91.86% |
| Androgen receptor binding | + | 0.6422 | 64.22% |
| Thyroid receptor binding | + | 0.7833 | 78.33% |
| Glucocorticoid receptor binding | + | 0.8659 | 86.59% |
| Aromatase binding | + | 0.7691 | 76.91% |
| PPAR gamma | + | 0.7424 | 74.24% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 98.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.90% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.42% | 94.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.02% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.66% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.26% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 82.87% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.45% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.67% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70676037 |
| LOTUS | LTS0239509 |
| wikiData | Q77499311 |