6,7-Dihydro-4-methyl-7-(1-methylethylidene)-1-azulenecarboxaldehyde
| Internal ID | 806f30fb-b3e1-4416-8f84-eaf030520c65 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-methyl-7-propan-2-ylidene-6H-azulene-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4,6-9H,5H2,1-3H3 |
| InChI Key | FEBXUENIODQFOT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16O |
| Molecular Weight | 212.29 g/mol |
| Exact Mass | 212.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 6,7-Dihydro-4-methyl-7-(1-methylethylidene)-1-azulenecarboxaldehyde |
| RefChem:306143 |
| 4-methyl-7-(propan-2-ylidene)-6,7-dihydroazulene-1-carbaldehyde |
| DTXSID501160945 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9331 | 93.31% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6362 | 63.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5151 | 51.51% |
| P-glycoprotein inhibitior | - | 0.9534 | 95.34% |
| P-glycoprotein substrate | - | 0.8407 | 84.07% |
| CYP3A4 substrate | - | 0.5472 | 54.72% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.9330 | 93.30% |
| CYP2C9 inhibition | - | 0.8433 | 84.33% |
| CYP2C19 inhibition | - | 0.7832 | 78.32% |
| CYP2D6 inhibition | - | 0.8751 | 87.51% |
| CYP1A2 inhibition | - | 0.6684 | 66.84% |
| CYP2C8 inhibition | - | 0.9191 | 91.91% |
| CYP inhibitory promiscuity | - | 0.7501 | 75.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6917 | 69.17% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.5711 | 57.11% |
| Eye irritation | + | 0.9343 | 93.43% |
| Skin irritation | + | 0.6871 | 68.71% |
| Skin corrosion | - | 0.6639 | 66.39% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5698 | 56.98% |
| Micronuclear | - | 0.8693 | 86.93% |
| Hepatotoxicity | + | 0.6398 | 63.98% |
| skin sensitisation | + | 0.8278 | 82.78% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7568 | 75.68% |
| Acute Oral Toxicity (c) | III | 0.7857 | 78.57% |
| Estrogen receptor binding | - | 0.6425 | 64.25% |
| Androgen receptor binding | + | 0.5205 | 52.05% |
| Thyroid receptor binding | - | 0.7215 | 72.15% |
| Glucocorticoid receptor binding | + | 0.5669 | 56.69% |
| Aromatase binding | - | 0.5557 | 55.57% |
| PPAR gamma | - | 0.6020 | 60.20% |
| Honey bee toxicity | - | 0.9282 | 92.82% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9401 | 94.01% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.28% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.72% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.48% | 91.11% |
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 | 13821232 |
| LOTUS | LTS0006900 |
| wikiData | Q104993911 |