4,8-Dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
| Internal ID | c598449f-ae9b-40e5-b407-4ab711da16b3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43NO5S/c1-17-11-9-7-8-10-12-25(18(2)14-23-16-35-22(6)29-23)34-26(31)15-24(30)20(4)28(33)21(5)27(32)19(3)13-17/h8,10,14,16-17,19-21,24-25,27,30,32H,7,9,11-13,15H2,1-6H3 |
| InChI Key | OEKZEWLHYAVWRB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H43NO5S |
| Molecular Weight | 505.70 g/mol |
| Exact Mass | 505.28619465 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4,8-Dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d86fc2c0-82ca-11ee-8ae0-81adb8774758.jpg "2D Structure of 4,8-Dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9697 | 96.97% |
| Caco-2 | - | 0.7342 | 73.42% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.7504 | 75.04% |
| OATP2B1 inhibitior | - | 0.8669 | 86.69% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9438 | 94.38% |
| P-glycoprotein inhibitior | + | 0.7000 | 70.00% |
| P-glycoprotein substrate | - | 0.5463 | 54.63% |
| CYP3A4 substrate | + | 0.6588 | 65.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.7600 | 76.00% |
| CYP2C9 inhibition | - | 0.7808 | 78.08% |
| CYP2C19 inhibition | - | 0.6017 | 60.17% |
| CYP2D6 inhibition | - | 0.9052 | 90.52% |
| CYP1A2 inhibition | + | 0.5079 | 50.79% |
| CYP2C8 inhibition | + | 0.5454 | 54.54% |
| CYP inhibitory promiscuity | - | 0.9024 | 90.24% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5452 | 54.52% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | - | 0.7055 | 70.55% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8211 | 82.11% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8306 | 83.06% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7659 | 76.59% |
| Nephrotoxicity | - | 0.6273 | 62.73% |
| Acute Oral Toxicity (c) | III | 0.5247 | 52.47% |
| Estrogen receptor binding | + | 0.6799 | 67.99% |
| Androgen receptor binding | + | 0.6297 | 62.97% |
| Thyroid receptor binding | - | 0.5705 | 57.05% |
| Glucocorticoid receptor binding | + | 0.6587 | 65.87% |
| Aromatase binding | - | 0.4874 | 48.74% |
| PPAR gamma | + | 0.5643 | 56.43% |
| Honey bee toxicity | - | 0.7654 | 76.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.20% | 87.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.55% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.09% | 89.63% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.82% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.40% | 91.11% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.37% | 95.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.58% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.06% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.42% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.42% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.28% | 90.71% |
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 | 74026072 |
| LOTUS | LTS0256518 |
| wikiData | Q104193301 |