[(5S,9E)-15-hydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-13-yl] acetate
| Internal ID | efa6c804-4035-45cc-8fd9-66a8d15b7cdd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(5S,9E)-15-hydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-13-yl] acetate |
| SMILES (Canonical) | CC1CCCC=CC(=O)C2=C(CC(=O)O1)C=C(C=C2OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1CCC/C=C/C(=O)C2=C(CC(=O)O1)C=C(C=C2OC(=O)C)O |
| InChI | InChI=1S/C18H20O6/c1-11-6-4-3-5-7-15(21)18-13(9-17(22)23-11)8-14(20)10-16(18)24-12(2)19/h5,7-8,10-11,20H,3-4,6,9H2,1-2H3/b7-5+/t11-/m0/s1 |
| InChI Key | AZLPYYAYYRAZHW-ZRQQLDRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O6 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(5S,9E)-15-hydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/424e6950-8560-11ee-b6dd-076d37c059b9.jpg "2D Structure of [(5S,9E)-15-hydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-13-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.5154 | 51.54% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6924 | 69.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8875 | 88.75% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4707 | 47.07% |
| P-glycoprotein inhibitior | - | 0.7620 | 76.20% |
| P-glycoprotein substrate | - | 0.7627 | 76.27% |
| CYP3A4 substrate | + | 0.6135 | 61.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.6881 | 68.81% |
| CYP2C9 inhibition | - | 0.8347 | 83.47% |
| CYP2C19 inhibition | - | 0.7097 | 70.97% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | + | 0.7361 | 73.61% |
| CYP2C8 inhibition | - | 0.5944 | 59.44% |
| CYP inhibitory promiscuity | - | 0.9058 | 90.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8755 | 87.55% |
| Carcinogenicity (trinary) | Non-required | 0.6787 | 67.87% |
| Eye corrosion | - | 0.9701 | 97.01% |
| Eye irritation | - | 0.7632 | 76.32% |
| Skin irritation | - | 0.6467 | 64.67% |
| Skin corrosion | - | 0.9076 | 90.76% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6562 | 65.62% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7775 | 77.75% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6087 | 60.87% |
| Acute Oral Toxicity (c) | III | 0.3401 | 34.01% |
| Estrogen receptor binding | + | 0.7732 | 77.32% |
| Androgen receptor binding | + | 0.7253 | 72.53% |
| Thyroid receptor binding | - | 0.6945 | 69.45% |
| Glucocorticoid receptor binding | + | 0.7723 | 77.23% |
| Aromatase binding | + | 0.6821 | 68.21% |
| PPAR gamma | + | 0.7653 | 76.53% |
| Honey bee toxicity | - | 0.8487 | 84.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6099 | 60.99% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 98.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.59% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.05% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.94% | 89.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.42% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.96% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.13% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.55% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.52% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.98% | 92.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.26% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.56% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.10% | 95.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.40% | 92.94% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.88% | 99.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.85% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.17% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162877640 |
| LOTUS | LTS0060249 |
| wikiData | Q104921779 |