(4S,5R,7S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclotetradec-11-ene-2,6-dione
| Internal ID | ac24d8b2-0e13-496f-9225-9149c63b4be7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,5R,7S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclotetradec-11-ene-2,6-dione |
| SMILES (Canonical) | CC1CCCC=CCC(OC(=O)CC(C(C1=O)C)O)C(=CC2=CSC(=N2)C)C |
| SMILES (Isomeric) | C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H]([C@H](C1=O)C)O)/C(=C/C2=CSC(=N2)C)/C |
| InChI | InChI=1S/C22H31NO4S/c1-14-9-7-5-6-8-10-20(15(2)11-18-13-28-17(4)23-18)27-21(25)12-19(24)16(3)22(14)26/h6,8,11,13-14,16,19-20,24H,5,7,9-10,12H2,1-4H3/b8-6-,15-11+/t14-,16+,19-,20-/m0/s1 |
| InChI Key | YQYQTGREIHNPDS-FEQIBPFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31NO4S |
| Molecular Weight | 405.60 g/mol |
| Exact Mass | 405.19737964 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4S,5R,7S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclotetradec-11-ene-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/aa85aec0-864b-11ee-b770-45f8fe4fa21a.jpg "2D Structure of (4S,5R,7S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclotetradec-11-ene-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.5247 | 52.47% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.5448 | 54.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9559 | 95.59% |
| P-glycoprotein inhibitior | - | 0.4300 | 43.00% |
| P-glycoprotein substrate | - | 0.6771 | 67.71% |
| CYP3A4 substrate | + | 0.6239 | 62.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.7458 | 74.58% |
| CYP2C9 inhibition | - | 0.7931 | 79.31% |
| CYP2C19 inhibition | - | 0.5378 | 53.78% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | + | 0.6182 | 61.82% |
| CYP2C8 inhibition | - | 0.5957 | 59.57% |
| CYP inhibitory promiscuity | - | 0.8788 | 87.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.5353 | 53.53% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9775 | 97.75% |
| Skin irritation | - | 0.6885 | 68.85% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8464 | 84.64% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6676 | 66.76% |
| skin sensitisation | - | 0.8202 | 82.02% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7534 | 75.34% |
| Nephrotoxicity | - | 0.6163 | 61.63% |
| Acute Oral Toxicity (c) | III | 0.5433 | 54.33% |
| Estrogen receptor binding | - | 0.4848 | 48.48% |
| Androgen receptor binding | + | 0.5571 | 55.71% |
| Thyroid receptor binding | - | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | + | 0.7361 | 73.61% |
| Aromatase binding | - | 0.5333 | 53.33% |
| PPAR gamma | - | 0.5790 | 57.90% |
| Honey bee toxicity | - | 0.8286 | 82.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.07% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.40% | 87.67% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.74% | 95.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.58% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.39% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.96% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.24% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.11% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.46% | 89.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.74% | 95.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.22% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.01% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.10% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186042 |
| LOTUS | LTS0021075 |
| wikiData | Q105352651 |