2-(8,8a-Dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-2-enal
| Internal ID | e2413534-cb03-4984-93ee-70521087f60e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 2-(8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O2/c1-10(9-16)13-8-15(3)11(2)5-4-6-12(15)7-14(13)17/h7,9,11,13H,1,4-6,8H2,2-3H3 |
| InChI Key | VWNHQSZSDVTWOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7625 | 76.25% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6694 | 66.94% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8537 | 85.37% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8974 | 89.74% |
| P-glycoprotein inhibitior | - | 0.9209 | 92.09% |
| P-glycoprotein substrate | - | 0.8660 | 86.60% |
| CYP3A4 substrate | + | 0.5879 | 58.79% |
| CYP2C9 substrate | - | 0.8329 | 83.29% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | - | 0.8318 | 83.18% |
| CYP2C9 inhibition | - | 0.8033 | 80.33% |
| CYP2C19 inhibition | - | 0.6819 | 68.19% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | - | 0.7476 | 74.76% |
| CYP2C8 inhibition | - | 0.8220 | 82.20% |
| CYP inhibitory promiscuity | - | 0.7781 | 77.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4754 | 47.54% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | - | 0.5431 | 54.31% |
| Skin corrosion | - | 0.9601 | 96.01% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6499 | 64.99% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5743 | 57.43% |
| skin sensitisation | + | 0.6985 | 69.85% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5893 | 58.93% |
| Acute Oral Toxicity (c) | III | 0.7767 | 77.67% |
| Estrogen receptor binding | + | 0.5560 | 55.60% |
| Androgen receptor binding | + | 0.5926 | 59.26% |
| Thyroid receptor binding | - | 0.7530 | 75.30% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.4916 | 49.16% |
| PPAR gamma | - | 0.6417 | 64.17% |
| Honey bee toxicity | - | 0.9164 | 91.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.28% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.36% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.53% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.24% | 96.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.45% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.06% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.50% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.43% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.43% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.02% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.29% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162986278 |
| LOTUS | LTS0130659 |
| wikiData | Q104199856 |