(3E,8S,11E,13S,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione
| Internal ID | b507c286-cf3d-4155-9c88-7b96aff552b8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,8S,11E,13S,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,15,17-18,23H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+/t15-,17-,18-/m0/s1 |
| InChI Key | RZNNTWWUVJVWLL-SWDDFOORSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O8 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9244 | 92.44% |
| Caco-2 | - | 0.5967 | 59.67% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7887 | 78.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7525 | 75.25% |
| P-glycoprotein inhibitior | + | 0.6663 | 66.63% |
| P-glycoprotein substrate | - | 0.8311 | 83.11% |
| CYP3A4 substrate | + | 0.5261 | 52.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.6848 | 68.48% |
| CYP2C9 inhibition | - | 0.9425 | 94.25% |
| CYP2C19 inhibition | - | 0.9398 | 93.98% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.9255 | 92.55% |
| CYP2C8 inhibition | - | 0.9171 | 91.71% |
| CYP inhibitory promiscuity | - | 0.9894 | 98.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8243 | 82.43% |
| Carcinogenicity (trinary) | Non-required | 0.6338 | 63.38% |
| Eye corrosion | - | 0.8704 | 87.04% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | - | 0.5871 | 58.71% |
| Skin corrosion | - | 0.8799 | 87.99% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4151 | 41.51% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6200 | 62.00% |
| skin sensitisation | - | 0.8505 | 85.05% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6359 | 63.59% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6623 | 66.23% |
| Acute Oral Toxicity (c) | III | 0.6674 | 66.74% |
| Estrogen receptor binding | + | 0.6029 | 60.29% |
| Androgen receptor binding | - | 0.7236 | 72.36% |
| Thyroid receptor binding | - | 0.6531 | 65.31% |
| Glucocorticoid receptor binding | + | 0.5810 | 58.10% |
| Aromatase binding | - | 0.5931 | 59.31% |
| PPAR gamma | - | 0.5894 | 58.94% |
| Honey bee toxicity | - | 0.9538 | 95.38% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6731 | 67.31% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.99% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.42% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.80% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.88% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.95% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.72% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.31% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.25% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14335224 |
| LOTUS | LTS0274219 |
| wikiData | Q105248467 |