Antibiotic CJ 15544
| Internal ID | 9b6c79e4-50d1-4369-9672-4ae5e4979a9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 18,20,22-trihydroxy-9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-dien-19-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-19,21,26,28-29H,6-11H2,1-4H3 |
| InChI Key | YHVXQLPNJVSDTP-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEBI:188436 |
| CJ 15544 |
| 18,20,22-trihydroxy-9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-dien-19-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9412 | 94.12% |
| Caco-2 | - | 0.5267 | 52.67% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8205 | 82.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6627 | 66.27% |
| P-glycoprotein inhibitior | - | 0.7325 | 73.25% |
| P-glycoprotein substrate | - | 0.5956 | 59.56% |
| CYP3A4 substrate | + | 0.6649 | 66.49% |
| CYP2C9 substrate | - | 0.7917 | 79.17% |
| CYP2D6 substrate | - | 0.8222 | 82.22% |
| CYP3A4 inhibition | - | 0.9208 | 92.08% |
| CYP2C9 inhibition | - | 0.8384 | 83.84% |
| CYP2C19 inhibition | - | 0.9098 | 90.98% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.8762 | 87.62% |
| CYP2C8 inhibition | - | 0.7755 | 77.55% |
| CYP inhibitory promiscuity | - | 0.9617 | 96.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4957 | 49.57% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | + | 0.5424 | 54.24% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4392 | 43.92% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | - | 0.8596 | 85.96% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6006 | 60.06% |
| Acute Oral Toxicity (c) | III | 0.6742 | 67.42% |
| Estrogen receptor binding | + | 0.7056 | 70.56% |
| Androgen receptor binding | + | 0.7241 | 72.41% |
| Thyroid receptor binding | + | 0.6610 | 66.10% |
| Glucocorticoid receptor binding | + | 0.7593 | 75.93% |
| Aromatase binding | + | 0.6019 | 60.19% |
| PPAR gamma | + | 0.5472 | 54.72% |
| Honey bee toxicity | - | 0.7788 | 77.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9790 | 97.90% |
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 | 97.94% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.29% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.04% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.25% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.90% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.74% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.47% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.26% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.53% | 95.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.52% | 93.40% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.24% | 98.75% |
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 | 85181596 |
| LOTUS | LTS0223016 |
| wikiData | Q104201722 |