16,18-Dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione
| Internal ID | 740a988a-0407-4c69-a613-3ced17a4525d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h6,8,10-12,20-21H,2-5,7,9H2,1H3 |
| InChI Key | FCVMXXBIKQRBBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O5 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 16,18-Dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1618-dihydroxy-4-methyl-3-oxabicyclo1240octadeca-114101517-tetraene-212-dione.jpg "2D Structure of 16,18-Dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9482 | 94.82% |
| Caco-2 | + | 0.5173 | 51.73% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6187 | 61.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9013 | 90.13% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7755 | 77.55% |
| P-glycoprotein inhibitior | - | 0.7709 | 77.09% |
| P-glycoprotein substrate | - | 0.8838 | 88.38% |
| CYP3A4 substrate | + | 0.5676 | 56.76% |
| CYP2C9 substrate | - | 0.8031 | 80.31% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | + | 0.7733 | 77.33% |
| CYP2C9 inhibition | - | 0.8214 | 82.14% |
| CYP2C19 inhibition | - | 0.7300 | 73.00% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | + | 0.7466 | 74.66% |
| CYP2C8 inhibition | - | 0.6409 | 64.09% |
| CYP inhibitory promiscuity | - | 0.8947 | 89.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9311 | 93.11% |
| Carcinogenicity (trinary) | Non-required | 0.7093 | 70.93% |
| Eye corrosion | - | 0.9742 | 97.42% |
| Eye irritation | - | 0.7759 | 77.59% |
| Skin irritation | - | 0.5604 | 56.04% |
| Skin corrosion | - | 0.9073 | 90.73% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3634 | 36.34% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.7640 | 76.40% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5887 | 58.87% |
| Acute Oral Toxicity (c) | IV | 0.4869 | 48.69% |
| Estrogen receptor binding | + | 0.6309 | 63.09% |
| Androgen receptor binding | + | 0.8143 | 81.43% |
| Thyroid receptor binding | - | 0.7546 | 75.46% |
| Glucocorticoid receptor binding | + | 0.7400 | 74.00% |
| Aromatase binding | - | 0.5356 | 53.56% |
| PPAR gamma | + | 0.6834 | 68.34% |
| Honey bee toxicity | - | 0.9500 | 95.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 98.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.32% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.20% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.33% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.92% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.18% | 92.94% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.99% | 96.12% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.75% | 99.18% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.41% | 91.49% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.07% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.57% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.42% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.09% | 83.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.96% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.60% | 86.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.39% | 80.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.01% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.29% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.27% | 93.99% |
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 | 163065825 |
| LOTUS | LTS0271808 |
| wikiData | Q103818896 |