13-Chloro-4,8,14,16-tetrahydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione
| Internal ID | ff640a05-a6d7-4824-bcec-bc6f7060298b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 13-chloro-4,8,14,16-tetrahydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40ClNO7S/c1-14-7-6-8-19(27)21(30)10-20(29)17(9-18-13-36-16(3)28-18)12-35-23(32)11-22(31)26(4,5)25(34)15(2)24(14)33/h9,13-15,19-22,24,29-31,33H,6-8,10-12H2,1-5H3 |
| InChI Key | JTOSCZWCJBMIDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40ClNO7S |
| Molecular Weight | 546.10 g/mol |
| Exact Mass | 545.2214015 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 13-Chloro-4,8,14,16-tetrahydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a12d82e0-8713-11ee-8de1-dd3d0810cd60.jpg "2D Structure of 13-Chloro-4,8,14,16-tetrahydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9559 | 95.59% |
| Caco-2 | - | 0.8030 | 80.30% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.4750 | 47.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9566 | 95.66% |
| P-glycoprotein inhibitior | + | 0.5999 | 59.99% |
| P-glycoprotein substrate | - | 0.5409 | 54.09% |
| CYP3A4 substrate | + | 0.6907 | 69.07% |
| CYP2C9 substrate | - | 0.8081 | 80.81% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.9301 | 93.01% |
| CYP2C9 inhibition | - | 0.7085 | 70.85% |
| CYP2C19 inhibition | - | 0.6087 | 60.87% |
| CYP2D6 inhibition | - | 0.8957 | 89.57% |
| CYP1A2 inhibition | - | 0.6141 | 61.41% |
| CYP2C8 inhibition | + | 0.5347 | 53.47% |
| CYP inhibitory promiscuity | - | 0.8111 | 81.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.4561 | 45.61% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9504 | 95.04% |
| Skin irritation | - | 0.7233 | 72.33% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6783 | 67.83% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8146 | 81.46% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5956 | 59.56% |
| Acute Oral Toxicity (c) | III | 0.5723 | 57.23% |
| Estrogen receptor binding | + | 0.6837 | 68.37% |
| Androgen receptor binding | + | 0.6912 | 69.12% |
| Thyroid receptor binding | - | 0.5066 | 50.66% |
| Glucocorticoid receptor binding | + | 0.7085 | 70.85% |
| Aromatase binding | + | 0.6786 | 67.86% |
| PPAR gamma | + | 0.5737 | 57.37% |
| Honey bee toxicity | - | 0.7296 | 72.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 |
|---|---|---|---|---|
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 95.06% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.96% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.14% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.88% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.25% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.95% | 91.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.46% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.77% | 93.03% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.22% | 98.99% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.90% | 87.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.14% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.54% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.87% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.43% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.30% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.21% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75291635 |
| LOTUS | LTS0178316 |
| wikiData | Q104169855 |