8,14,16,20-Tetrahydroxy-19-methoxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17-pentaen-2-one
| Internal ID | 84c6a8cf-f194-45a7-9e73-80bb4b766a0c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 8,14,16,20-tetrahydroxy-19-methoxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O7/c1-19-10-9-14-23(29)24(31-2)17-16-22(28)18-21(27)13-7-3-5-11-20(26)12-6-4-8-15-25(30)32-19/h3-8,11,15-17,19-24,26-29H,9-10,12-14,18H2,1-2H3 |
| InChI Key | WZDPGEFEZSUJAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O7 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7170 | 71.70% |
| Caco-2 | - | 0.7053 | 70.53% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5775 | 57.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8564 | 85.64% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9170 | 91.70% |
| P-glycoprotein inhibitior | - | 0.4362 | 43.62% |
| P-glycoprotein substrate | - | 0.6310 | 63.10% |
| CYP3A4 substrate | + | 0.6561 | 65.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.7791 | 77.91% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | - | 0.8396 | 83.96% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.8454 | 84.54% |
| CYP2C8 inhibition | - | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.9577 | 95.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8871 | 88.71% |
| Carcinogenicity (trinary) | Non-required | 0.7037 | 70.37% |
| Eye corrosion | - | 0.9664 | 96.64% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | - | 0.5830 | 58.30% |
| Skin corrosion | - | 0.8721 | 87.21% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8049 | 80.49% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.8437 | 84.37% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5410 | 54.10% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5810 | 58.10% |
| Acute Oral Toxicity (c) | III | 0.5194 | 51.94% |
| Estrogen receptor binding | + | 0.8277 | 82.77% |
| Androgen receptor binding | + | 0.5745 | 57.45% |
| Thyroid receptor binding | - | 0.6026 | 60.26% |
| Glucocorticoid receptor binding | + | 0.6242 | 62.42% |
| Aromatase binding | - | 0.5918 | 59.18% |
| PPAR gamma | + | 0.6183 | 61.83% |
| Honey bee toxicity | - | 0.7901 | 79.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5124 | 51.24% |
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 |
|---|---|---|---|---|
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.93% | 91.07% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.32% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.22% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.10% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.61% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.35% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.41% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.72% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.58% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78117883 |
| LOTUS | LTS0190599 |
| wikiData | Q105323035 |