14,16-Dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6-dione
| Internal ID | 1c3510b6-5ee7-4163-8a67-1ae30183d814 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6-dione |
| SMILES (Canonical) | CC1CC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 |
| SMILES (Isomeric) | CC1CC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 |
| InChI | InChI=1S/C16H20O5/c1-10-7-12(17)6-4-2-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,18-19H,2-7H2,1H3 |
| InChI Key | KZOIYIPDPQANFM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O5 |
| Molecular Weight | 292.33 g/mol |
| Exact Mass | 292.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14,16-Dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1416-dihydroxy-4-methyl-3-oxabicyclo1040hexadeca-1121315-triene-26-dione.jpg "2D Structure of 14,16-Dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8770 | 87.70% |
| Caco-2 | + | 0.7293 | 72.93% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7360 | 73.60% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8186 | 81.86% |
| P-glycoprotein inhibitior | - | 0.8965 | 89.65% |
| P-glycoprotein substrate | - | 0.9035 | 90.35% |
| CYP3A4 substrate | + | 0.5216 | 52.16% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | + | 0.5915 | 59.15% |
| CYP2C9 inhibition | - | 0.7797 | 77.97% |
| CYP2C19 inhibition | - | 0.7703 | 77.03% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | + | 0.6245 | 62.45% |
| CYP2C8 inhibition | - | 0.7057 | 70.57% |
| CYP inhibitory promiscuity | - | 0.9422 | 94.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9154 | 91.54% |
| Carcinogenicity (trinary) | Non-required | 0.7085 | 70.85% |
| Eye corrosion | - | 0.9683 | 96.83% |
| Eye irritation | - | 0.6120 | 61.20% |
| Skin irritation | - | 0.6301 | 63.01% |
| Skin corrosion | - | 0.8977 | 89.77% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5128 | 51.28% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7197 | 71.97% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6776 | 67.76% |
| Acute Oral Toxicity (c) | III | 0.5001 | 50.01% |
| Estrogen receptor binding | + | 0.8581 | 85.81% |
| Androgen receptor binding | + | 0.7517 | 75.17% |
| Thyroid receptor binding | - | 0.6580 | 65.80% |
| Glucocorticoid receptor binding | + | 0.7022 | 70.22% |
| Aromatase binding | - | 0.6625 | 66.25% |
| PPAR gamma | + | 0.6698 | 66.98% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9555 | 95.55% |
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 | 96.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.36% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.03% | 91.49% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.19% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.67% | 93.99% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.95% | 96.12% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.57% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.28% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.02% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.84% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.66% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.60% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.22% | 94.73% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.14% | 82.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.11% | 99.23% |
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 | 162815434 |
| LOTUS | LTS0206734 |
| wikiData | Q104170729 |