16,18-Dihydroxy-10-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
| Internal ID | dd9e5399-130b-4331-a6f4-f38f357eea6f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 16,18-dihydroxy-10-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O6/c1-12-6-4-3-5-7-16(24-2)10-14(20)8-13-9-15(21)11-17(22)18(13)19(23)25-12/h3-4,9,11-12,16,21-22H,5-8,10H2,1-2H3 |
| InChI Key | JJIOMTUAXLXSBA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 16,18-Dihydroxy-10-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1618-dihydroxy-10-methoxy-4-methyl-3-oxabicyclo1240octadeca-11461517-tetraene-212-dione.jpg "2D Structure of 16,18-Dihydroxy-10-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9394 | 93.94% |
| Caco-2 | + | 0.6322 | 63.22% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6922 | 69.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5981 | 59.81% |
| P-glycoprotein inhibitior | - | 0.5350 | 53.50% |
| P-glycoprotein substrate | - | 0.8072 | 80.72% |
| CYP3A4 substrate | + | 0.6112 | 61.12% |
| CYP2C9 substrate | + | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | + | 0.7704 | 77.04% |
| CYP2C9 inhibition | - | 0.8425 | 84.25% |
| CYP2C19 inhibition | - | 0.7217 | 72.17% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | + | 0.7578 | 75.78% |
| CYP2C8 inhibition | + | 0.4764 | 47.64% |
| CYP inhibitory promiscuity | - | 0.8449 | 84.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8755 | 87.55% |
| Carcinogenicity (trinary) | Non-required | 0.7639 | 76.39% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8556 | 85.56% |
| Skin irritation | - | 0.7450 | 74.50% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6626 | 66.26% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6407 | 64.07% |
| skin sensitisation | - | 0.8159 | 81.59% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5908 | 59.08% |
| Acute Oral Toxicity (c) | III | 0.2928 | 29.28% |
| Estrogen receptor binding | + | 0.7908 | 79.08% |
| Androgen receptor binding | + | 0.7431 | 74.31% |
| Thyroid receptor binding | - | 0.6908 | 69.08% |
| Glucocorticoid receptor binding | + | 0.8156 | 81.56% |
| Aromatase binding | + | 0.6539 | 65.39% |
| PPAR gamma | + | 0.7441 | 74.41% |
| Honey bee toxicity | - | 0.8490 | 84.90% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 98.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.96% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.16% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.58% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.57% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.56% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.29% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.62% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.27% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.07% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.89% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.66% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.83% | 95.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.49% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.47% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.35% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162818716 |
| LOTUS | LTS0000273 |
| wikiData | Q104169598 |