5,9,12,13-Tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
| Internal ID | 51fdba2f-5213-4afc-8c49-2e6fa7315706 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde |
| SMILES (Canonical) | CC1CCC2C(C1(CCC(=CCCC3(C(C2=O)O3)C)C)C)C=O |
| SMILES (Isomeric) | CC1CCC2C(C1(CCC(=CCCC3(C(C2=O)O3)C)C)C)C=O |
| InChI | InChI=1S/C20H30O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,12,14-16,18H,5,7-11H2,1-4H3 |
| InChI Key | VEIJXOFPJWWIIJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.70 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5,9,12,13-Tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/591213-tetramethyl-2-oxo-4-oxatricyclo1031035hexadec-8-ene-16-carbaldehyde.jpg "2D Structure of 5,9,12,13-Tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.7784 | 77.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6464 | 64.64% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | + | 0.9807 | 98.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7084 | 70.84% |
| P-glycoprotein inhibitior | - | 0.7341 | 73.41% |
| P-glycoprotein substrate | - | 0.8473 | 84.73% |
| CYP3A4 substrate | + | 0.6162 | 61.62% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8039 | 80.39% |
| CYP3A4 inhibition | - | 0.8033 | 80.33% |
| CYP2C9 inhibition | - | 0.8548 | 85.48% |
| CYP2C19 inhibition | - | 0.7849 | 78.49% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | + | 0.6097 | 60.97% |
| CYP2C8 inhibition | - | 0.5832 | 58.32% |
| CYP inhibitory promiscuity | - | 0.9305 | 93.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5496 | 54.96% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.9570 | 95.70% |
| Skin irritation | + | 0.5474 | 54.74% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7763 | 77.63% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.5587 | 55.87% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5725 | 57.25% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5540 | 55.40% |
| Estrogen receptor binding | + | 0.7066 | 70.66% |
| Androgen receptor binding | + | 0.5833 | 58.33% |
| Thyroid receptor binding | + | 0.5469 | 54.69% |
| Glucocorticoid receptor binding | + | 0.5468 | 54.68% |
| Aromatase binding | - | 0.6172 | 61.72% |
| PPAR gamma | - | 0.5164 | 51.64% |
| Honey bee toxicity | - | 0.7190 | 71.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.75% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.85% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.61% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.49% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.23% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.05% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.33% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.28% | 93.04% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.72% | 93.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.26% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.40% | 100.00% |
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 | 73073986 |
| LOTUS | LTS0240225 |
| wikiData | Q104199284 |