6-Methyl-4,6-bis(4-methylpent-3-en-1-yl)cyclohexa-1,3-dienecarbaldehyde
| Internal ID | f46edeba-4b32-4602-ad84-7af377829f0f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 6-methyl-4,6-bis(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde |
| SMILES (Canonical) | CC(=CCCC1=CC=C(C(C1)(C)CCC=C(C)C)C=O)C |
| SMILES (Isomeric) | CC(=CCCC1=CC=C(C(C1)(C)CCC=C(C)C)C=O)C |
| InChI | InChI=1S/C20H30O/c1-16(2)8-6-10-18-11-12-19(15-21)20(5,14-18)13-7-9-17(3)4/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3 |
| InChI Key | FENFKJSEQOAPKE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| SCHEMBL5439516 |
| FENFKJSEQOAPKE-UHFFFAOYSA-N |
| 4,6-bis(4-methylpent-3-en-1-yl)-6-methylcyclohexa-1,3-diene-carbaldehyde |
| 6-Methyl-4,6-bis(4-methylpent-3-en-1-yl)cyclohexa-1,3-dienecarbaldehyde |
| 1,3-Cyclohexadiene-1-carboxaldehyde, 6-methyl-4,6-bis(4-methyl-3-penten-1-yl)- |
| 1,3-Cyclohexadiene-1-carboxaldehyde, 6-methyl-4,6-bis(4-methyl-3-pentenyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.9318 | 93.18% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4010 | 40.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8408 | 84.08% |
| OATP1B3 inhibitior | - | 0.3144 | 31.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9480 | 94.80% |
| P-glycoprotein inhibitior | - | 0.6991 | 69.91% |
| P-glycoprotein substrate | - | 0.8735 | 87.35% |
| CYP3A4 substrate | + | 0.5098 | 50.98% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.9349 | 93.49% |
| CYP2C9 inhibition | - | 0.8778 | 87.78% |
| CYP2C19 inhibition | - | 0.8973 | 89.73% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.7932 | 79.32% |
| CYP2C8 inhibition | - | 0.8938 | 89.38% |
| CYP inhibitory promiscuity | - | 0.6541 | 65.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.8615 | 86.15% |
| Eye irritation | - | 0.7880 | 78.80% |
| Skin irritation | + | 0.6817 | 68.17% |
| Skin corrosion | - | 0.9853 | 98.53% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8392 | 83.92% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.9298 | 92.98% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5935 | 59.35% |
| Acute Oral Toxicity (c) | III | 0.6287 | 62.87% |
| Estrogen receptor binding | - | 0.6994 | 69.94% |
| Androgen receptor binding | - | 0.7143 | 71.43% |
| Thyroid receptor binding | + | 0.6690 | 66.90% |
| Glucocorticoid receptor binding | - | 0.6999 | 69.99% |
| Aromatase binding | + | 0.5453 | 54.53% |
| PPAR gamma | + | 0.5473 | 54.73% |
| Honey bee toxicity | - | 0.9039 | 90.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 95.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.96% | 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 | 11346708 |
| LOTUS | LTS0020818 |
| wikiData | Q104994065 |