(14,16-Dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl) but-2-enoate
| Internal ID | fa7d0193-5637-4ff2-a567-8d362eeda721 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl) but-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O6/c1-3-15-27(31)34-26-19-12-7-11-18-25(30)22-24(29)17-10-6-4-5-9-16-23(2)33-28(32)21-14-8-13-20-26/h3-4,6-8,10-15,17,19,21,23-26,29-30H,5,9,16,18,20,22H2,1-2H3 |
| InChI Key | GPAVSOORVSIRRW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7537 | 75.37% |
| Caco-2 | - | 0.7766 | 77.66% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6532 | 65.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8478 | 84.78% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9484 | 94.84% |
| P-glycoprotein inhibitior | + | 0.7183 | 71.83% |
| P-glycoprotein substrate | - | 0.6564 | 65.64% |
| CYP3A4 substrate | + | 0.6736 | 67.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8972 | 89.72% |
| CYP3A4 inhibition | + | 0.5425 | 54.25% |
| CYP2C9 inhibition | - | 0.8647 | 86.47% |
| CYP2C19 inhibition | - | 0.8765 | 87.65% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.8055 | 80.55% |
| CYP2C8 inhibition | + | 0.4500 | 45.00% |
| CYP inhibitory promiscuity | - | 0.9625 | 96.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8771 | 87.71% |
| Carcinogenicity (trinary) | Non-required | 0.7281 | 72.81% |
| Eye corrosion | - | 0.9384 | 93.84% |
| Eye irritation | - | 0.9452 | 94.52% |
| Skin irritation | - | 0.5700 | 57.00% |
| Skin corrosion | - | 0.7983 | 79.83% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6731 | 67.31% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5247 | 52.47% |
| skin sensitisation | - | 0.8621 | 86.21% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6248 | 62.48% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6515 | 65.15% |
| Acute Oral Toxicity (c) | III | 0.6204 | 62.04% |
| Estrogen receptor binding | + | 0.7549 | 75.49% |
| Androgen receptor binding | + | 0.5366 | 53.66% |
| Thyroid receptor binding | + | 0.5249 | 52.49% |
| Glucocorticoid receptor binding | + | 0.6173 | 61.73% |
| Aromatase binding | - | 0.4869 | 48.69% |
| PPAR gamma | + | 0.5847 | 58.47% |
| Honey bee toxicity | - | 0.7683 | 76.83% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6482 | 64.82% |
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 | 94.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.47% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.65% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.12% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.27% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.56% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.21% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.94% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.83% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.55% | 87.67% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.35% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.75% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.22% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.17% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.00% | 92.94% |
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 | 162814600 |
| LOTUS | LTS0243567 |
| wikiData | Q105107129 |