(3R,4S,5S,7R,9E,11R,12R)-12-Ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
| Internal ID | 0a74b0c6-62df-46a4-9420-ea74bc4fb2a7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1 |
| InChI Key | NZUJVBSYQXETNF-PQWITYJESA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C17H28O4 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 81644-19-1 |
| (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione |
| SCHEMBL2880039 |
| CHEBI:29461 |
| DTXSID801037179 |
| LMPK04000034 |
| DB07703 |
| (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione |
| Q27096921 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.5652 | 56.52% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5558 | 55.58% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9296 | 92.96% |
| P-glycoprotein inhibitior | - | 0.8676 | 86.76% |
| P-glycoprotein substrate | - | 0.7284 | 72.84% |
| CYP3A4 substrate | + | 0.5137 | 51.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9024 | 90.24% |
| CYP3A4 inhibition | - | 0.7577 | 75.77% |
| CYP2C9 inhibition | - | 0.9142 | 91.42% |
| CYP2C19 inhibition | - | 0.8794 | 87.94% |
| CYP2D6 inhibition | - | 0.9592 | 95.92% |
| CYP1A2 inhibition | - | 0.8676 | 86.76% |
| CYP2C8 inhibition | - | 0.9396 | 93.96% |
| CYP inhibitory promiscuity | - | 0.9708 | 97.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6148 | 61.48% |
| Eye corrosion | - | 0.9402 | 94.02% |
| Eye irritation | - | 0.9823 | 98.23% |
| Skin irritation | - | 0.5951 | 59.51% |
| Skin corrosion | - | 0.8500 | 85.00% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6145 | 61.45% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6353 | 63.53% |
| skin sensitisation | - | 0.6822 | 68.22% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5508 | 55.08% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7108 | 71.08% |
| Acute Oral Toxicity (c) | III | 0.5031 | 50.31% |
| Estrogen receptor binding | - | 0.5103 | 51.03% |
| Androgen receptor binding | - | 0.5269 | 52.69% |
| Thyroid receptor binding | - | 0.5197 | 51.97% |
| Glucocorticoid receptor binding | - | 0.5720 | 57.20% |
| Aromatase binding | - | 0.8047 | 80.47% |
| PPAR gamma | - | 0.7177 | 71.77% |
| Honey bee toxicity | - | 0.8592 | 85.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9334 | 93.34% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.46% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.55% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.58% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.60% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5282031 |
| LOTUS | LTS0170419 |
| wikiData | Q27096921 |