13-(3,3-Dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienal
| Internal ID | 5dceec33-3592-4324-82e0-1c0760dd7173 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-16(9-7-11-18(3)14-15-21)8-6-10-17(2)12-13-19-20(4,5)22-19/h9-10,14-15,19H,6-8,11-13H2,1-5H3 |
| InChI Key | YSJWBHJPPCIDPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 29.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.7764 | 77.64% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5501 | 55.01% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8524 | 85.24% |
| P-glycoprotein inhibitior | - | 0.7081 | 70.81% |
| P-glycoprotein substrate | - | 0.8897 | 88.97% |
| CYP3A4 substrate | + | 0.5208 | 52.08% |
| CYP2C9 substrate | + | 0.6126 | 61.26% |
| CYP2D6 substrate | - | 0.8636 | 86.36% |
| CYP3A4 inhibition | - | 0.8318 | 83.18% |
| CYP2C9 inhibition | - | 0.6351 | 63.51% |
| CYP2C19 inhibition | - | 0.5379 | 53.79% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | + | 0.6102 | 61.02% |
| CYP2C8 inhibition | - | 0.8797 | 87.97% |
| CYP inhibitory promiscuity | - | 0.7537 | 75.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7028 | 70.28% |
| Carcinogenicity (trinary) | Non-required | 0.5884 | 58.84% |
| Eye corrosion | - | 0.9059 | 90.59% |
| Eye irritation | - | 0.8572 | 85.72% |
| Skin irritation | + | 0.6116 | 61.16% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7470 | 74.70% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.8426 | 84.26% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6322 | 63.22% |
| Acute Oral Toxicity (c) | III | 0.7079 | 70.79% |
| Estrogen receptor binding | - | 0.5238 | 52.38% |
| Androgen receptor binding | - | 0.6188 | 61.88% |
| Thyroid receptor binding | + | 0.6991 | 69.91% |
| Glucocorticoid receptor binding | + | 0.6875 | 68.75% |
| Aromatase binding | - | 0.4895 | 48.95% |
| PPAR gamma | + | 0.7607 | 76.07% |
| Honey bee toxicity | - | 0.8388 | 83.88% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9385 | 93.85% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.01% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.82% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.71% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72726532 |
| LOTUS | LTS0000728 |
| wikiData | Q105359760 |