5-Hepta-1,3-dienyl-6-(hydroxymethyl)cyclohex-2-en-1-one
| Internal ID | 7edefea8-6704-4945-a427-52257fe43b97 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-hepta-1,3-dienyl-6-(hydroxymethyl)cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h4-8,10,12-13,15H,2-3,9,11H2,1H3 |
| InChI Key | UBYAOVYCJUQGIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O2 |
| Molecular Weight | 220.31 g/mol |
| Exact Mass | 220.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.5473 | 54.73% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7109 | 71.09% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5537 | 55.37% |
| P-glycoprotein inhibitior | - | 0.9655 | 96.55% |
| P-glycoprotein substrate | - | 0.8558 | 85.58% |
| CYP3A4 substrate | - | 0.5365 | 53.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.8862 | 88.62% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.7184 | 71.84% |
| CYP2D6 inhibition | - | 0.8243 | 82.43% |
| CYP1A2 inhibition | + | 0.5109 | 51.09% |
| CYP2C8 inhibition | - | 0.9171 | 91.71% |
| CYP inhibitory promiscuity | - | 0.7326 | 73.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.6295 | 62.95% |
| Eye irritation | - | 0.6723 | 67.23% |
| Skin irritation | + | 0.5649 | 56.49% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.6228 | 62.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5662 | 56.62% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5165 | 51.65% |
| skin sensitisation | + | 0.5773 | 57.73% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5832 | 58.32% |
| Acute Oral Toxicity (c) | III | 0.7795 | 77.95% |
| Estrogen receptor binding | - | 0.8439 | 84.39% |
| Androgen receptor binding | - | 0.5100 | 51.00% |
| Thyroid receptor binding | - | 0.7703 | 77.03% |
| Glucocorticoid receptor binding | - | 0.6385 | 63.85% |
| Aromatase binding | - | 0.7521 | 75.21% |
| PPAR gamma | + | 0.5899 | 58.99% |
| Honey bee toxicity | - | 0.9379 | 93.79% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8254 | 82.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.01% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.03% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.98% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.17% | 99.17% |
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 | 85204424 |
| LOTUS | LTS0141205 |
| wikiData | Q105269729 |