15,16-Dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-carbaldehyde
| Internal ID | ae9c7f06-aa8f-42f8-aa53-74926dfc9230 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O4/c1-12-6-7-16-21(2,3)8-5-9-22(16,4)17-13-10-15(24)18(25)14(11-23)20(13)26-19(12)17/h10-12,16,24-25H,5-9H2,1-4H3 |
| InChI Key | NVDJGYXDFMEUPO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O4 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 70.70 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 15,16-Dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/8c6e98b0-8701-11ee-968b-6d299ff323dc.jpg "2D Structure of 15,16-Dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.7373 | 73.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7525 | 75.25% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.7960 | 79.60% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6757 | 67.57% |
| P-glycoprotein inhibitior | - | 0.6007 | 60.07% |
| P-glycoprotein substrate | - | 0.6505 | 65.05% |
| CYP3A4 substrate | + | 0.6407 | 64.07% |
| CYP2C9 substrate | + | 0.5821 | 58.21% |
| CYP2D6 substrate | - | 0.8302 | 83.02% |
| CYP3A4 inhibition | - | 0.7838 | 78.38% |
| CYP2C9 inhibition | - | 0.7309 | 73.09% |
| CYP2C19 inhibition | - | 0.6847 | 68.47% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | + | 0.7309 | 73.09% |
| CYP2C8 inhibition | + | 0.6657 | 66.57% |
| CYP inhibitory promiscuity | - | 0.8408 | 84.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8345 | 83.45% |
| Skin irritation | - | 0.6987 | 69.87% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7151 | 71.51% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5055 | 50.55% |
| skin sensitisation | - | 0.8329 | 83.29% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9064 | 90.64% |
| Acute Oral Toxicity (c) | III | 0.5702 | 57.02% |
| Estrogen receptor binding | + | 0.6890 | 68.90% |
| Androgen receptor binding | + | 0.6734 | 67.34% |
| Thyroid receptor binding | + | 0.6849 | 68.49% |
| Glucocorticoid receptor binding | + | 0.8210 | 82.10% |
| Aromatase binding | + | 0.7528 | 75.28% |
| PPAR gamma | + | 0.7621 | 76.21% |
| Honey bee toxicity | - | 0.8442 | 84.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit |
100 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.76% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.78% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.32% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.17% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.13% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.61% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.54% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.36% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.24% | 83.57% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.42% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.04% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.72% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.65% | 91.19% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.50% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.38% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.45% | 94.80% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.04% | 96.00% |
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 | 73038341 |
| LOTUS | LTS0245623 |
| wikiData | Q105186171 |