Chlorotonil C2
| Internal ID | 7fd1c750-d1f8-4ee5-9fe5-14e050fa8213 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2R,3Z,5E,7S,14R,15R,16R,20S)-13-hydroxy-2,7,16-trimethyl-8-oxatricyclo[12.8.0.015,20]docosa-3,5,12,21-tetraene-9,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O4/c1-15-7-4-5-9-17(3)28-22(27)14-19(25)13-21(26)24-20(15)12-11-18-10-6-8-16(2)23(18)24/h4-5,7,9,11-13,15-18,20,23-24,26H,6,8,10,14H2,1-3H3/b7-4-,9-5+,21-13?/t15-,16-,17+,18+,20+,23-,24+/m1/s1 |
| InChI Key | PSYJGKOWZZOMRS-GYQZGTEXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1S,2R,3Z,5E,7S,14R,15R,16R,20S)-13-hydroxy-2,7,16-trimethyl-8-oxatricyclo[12.8.0.015,20]docosa-3,5,12,21-tetraene-9,11-dione |
| (1S,2R,3Z,5E,7S,14R,15R,16R,20S)-13-hydroxy-2,7,16-trimethyl-8-oxatricyclo(12.8.0.015,20)docosa-3,5,12,21-tetraene-9,11-dione |
| RefChem:125537 |
| CHEBI:220246 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.5785 | 57.85% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5266 | 52.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8234 | 82.34% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5807 | 58.07% |
| P-glycoprotein inhibitior | + | 0.6464 | 64.64% |
| P-glycoprotein substrate | - | 0.7475 | 74.75% |
| CYP3A4 substrate | + | 0.5839 | 58.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.7486 | 74.86% |
| CYP2C9 inhibition | - | 0.9217 | 92.17% |
| CYP2C19 inhibition | - | 0.9156 | 91.56% |
| CYP2D6 inhibition | - | 0.9524 | 95.24% |
| CYP1A2 inhibition | - | 0.5819 | 58.19% |
| CYP2C8 inhibition | - | 0.7202 | 72.02% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6325 | 63.25% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.9813 | 98.13% |
| Skin irritation | + | 0.5064 | 50.64% |
| Skin corrosion | - | 0.9003 | 90.03% |
| Ames mutagenesis | - | 0.6332 | 63.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7330 | 73.30% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7782 | 77.82% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5721 | 57.21% |
| Acute Oral Toxicity (c) | III | 0.5001 | 50.01% |
| Estrogen receptor binding | - | 0.4739 | 47.39% |
| Androgen receptor binding | + | 0.6356 | 63.56% |
| Thyroid receptor binding | - | 0.5639 | 56.39% |
| Glucocorticoid receptor binding | + | 0.7580 | 75.80% |
| Aromatase binding | - | 0.5200 | 52.00% |
| PPAR gamma | - | 0.5711 | 57.11% |
| Honey bee toxicity | - | 0.8737 | 87.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.79% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.07% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.87% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.64% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.23% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.54% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.33% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.52% | 98.46% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.44% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.71% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684664 |
| LOTUS | LTS0174697 |
| wikiData | Q105214460 |