3-(3,7-Dimethylocta-2,6-dienyl)-2-hydroxy-6-(hydroxymethyl)-4-methoxybenzaldehyde
| Internal ID | a86fb75a-bad3-4a70-a3d1-30565c3015b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-6-(hydroxymethyl)-4-methoxybenzaldehyde |
| SMILES (Canonical) | CC(=CCCC(=CCC1=C(C=C(C(=C1O)C=O)CO)OC)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCC1=C(C=C(C(=C1O)C=O)CO)OC)C)C |
| InChI | InChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)8-9-16-18(23-4)10-15(11-20)17(12-21)19(16)22/h6,8,10,12,20,22H,5,7,9,11H2,1-4H3 |
| InChI Key | TYYYCHNRQXMENM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O4 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.7662 | 76.62% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9251 | 92.51% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.7274 | 72.74% |
| OATP1B3 inhibitior | + | 0.8936 | 89.36% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6977 | 69.77% |
| P-glycoprotein inhibitior | - | 0.7605 | 76.05% |
| P-glycoprotein substrate | - | 0.8070 | 80.70% |
| CYP3A4 substrate | + | 0.5505 | 55.05% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.7965 | 79.65% |
| CYP3A4 inhibition | + | 0.7528 | 75.28% |
| CYP2C9 inhibition | + | 0.5481 | 54.81% |
| CYP2C19 inhibition | + | 0.6656 | 66.56% |
| CYP2D6 inhibition | - | 0.7424 | 74.24% |
| CYP1A2 inhibition | + | 0.8939 | 89.39% |
| CYP2C8 inhibition | - | 0.6189 | 61.89% |
| CYP inhibitory promiscuity | - | 0.5579 | 55.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7571 | 75.71% |
| Carcinogenicity (trinary) | Non-required | 0.7297 | 72.97% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.5251 | 52.51% |
| Skin irritation | - | 0.8096 | 80.96% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6448 | 64.48% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6270 | 62.70% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7137 | 71.37% |
| Acute Oral Toxicity (c) | III | 0.5175 | 51.75% |
| Estrogen receptor binding | + | 0.8731 | 87.31% |
| Androgen receptor binding | + | 0.6004 | 60.04% |
| Thyroid receptor binding | + | 0.6427 | 64.27% |
| Glucocorticoid receptor binding | + | 0.7462 | 74.62% |
| Aromatase binding | + | 0.6725 | 67.25% |
| PPAR gamma | + | 0.9201 | 92.01% |
| Honey bee toxicity | - | 0.8448 | 84.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.92% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.51% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.09% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.85% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.64% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.97% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.75% | 90.20% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.69% | 97.88% |
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| PubChem | 162867132 |
| LOTUS | LTS0071698 |
| wikiData | Q105267822 |