4-(6-Methylhepta-2,5-dien-2-yl)-5-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentene-1-carbaldehyde
| Internal ID | 9e7bf746-99f0-4090-8549-0aa23609fd59 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-(6-methylhepta-2,5-dien-2-yl)-5-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentene-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O2/c1-13(2)6-5-7-14(3)17-10-9-16(12-21)20(17)19-15(4)8-11-18(19)22/h6-9,11-12,15,17,19-20H,5,10H2,1-4H3 |
| InChI Key | KBIFEWXOEUXJBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O2 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6879 | 68.79% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7753 | 77.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein inhibitior | - | 0.6154 | 61.54% |
| P-glycoprotein substrate | - | 0.5936 | 59.36% |
| CYP3A4 substrate | + | 0.5326 | 53.26% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.9744 | 97.44% |
| CYP2C9 inhibition | - | 0.7723 | 77.23% |
| CYP2C19 inhibition | - | 0.7264 | 72.64% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.7821 | 78.21% |
| CYP2C8 inhibition | - | 0.9082 | 90.82% |
| CYP inhibitory promiscuity | - | 0.5975 | 59.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7417 | 74.17% |
| Carcinogenicity (trinary) | Non-required | 0.6013 | 60.13% |
| Eye corrosion | - | 0.8155 | 81.55% |
| Eye irritation | - | 0.9569 | 95.69% |
| Skin irritation | + | 0.5604 | 56.04% |
| Skin corrosion | - | 0.8267 | 82.67% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8179 | 81.79% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6450 | 64.50% |
| Acute Oral Toxicity (c) | III | 0.6621 | 66.21% |
| Estrogen receptor binding | + | 0.5608 | 56.08% |
| Androgen receptor binding | - | 0.5775 | 57.75% |
| Thyroid receptor binding | - | 0.5911 | 59.11% |
| Glucocorticoid receptor binding | + | 0.6959 | 69.59% |
| Aromatase binding | - | 0.6048 | 60.48% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8816 | 88.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9654 | 96.54% |
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 | 93.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.80% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.40% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.34% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.88% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.89% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.00% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.04% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.66% | 90.17% |
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 | 74052127 |
| LOTUS | LTS0140829 |
| wikiData | Q105138249 |