2,5-Dihydroxy-6-(3-hydroxyhept-1-enyl)-3-(3-methylbut-2-enyl)benzaldehyde
| Internal ID | e69b45f3-91fd-4f7a-a5eb-c83c6d04d2b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones |
| IUPAC Name | 2,5-dihydroxy-6-(3-hydroxyhept-1-enyl)-3-(3-methylbut-2-enyl)benzaldehyde |
| SMILES (Canonical) | CCCCC(C=CC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O)O |
| SMILES (Isomeric) | CCCCC(C=CC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O)O |
| InChI | InChI=1S/C19H26O4/c1-4-5-6-15(21)9-10-16-17(12-20)19(23)14(11-18(16)22)8-7-13(2)3/h7,9-12,15,21-23H,4-6,8H2,1-3H3 |
| InChI Key | ODHGKWRJNLFKET-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) | 77.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.5610 | 56.10% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8283 | 82.83% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.7940 | 79.40% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6243 | 62.43% |
| P-glycoprotein inhibitior | - | 0.7622 | 76.22% |
| P-glycoprotein substrate | - | 0.6715 | 67.15% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7995 | 79.95% |
| CYP3A4 inhibition | + | 0.6007 | 60.07% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.6745 | 67.45% |
| CYP2D6 inhibition | - | 0.7100 | 71.00% |
| CYP1A2 inhibition | + | 0.7340 | 73.40% |
| CYP2C8 inhibition | - | 0.6547 | 65.47% |
| CYP inhibitory promiscuity | + | 0.5946 | 59.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7611 | 76.11% |
| Carcinogenicity (trinary) | Non-required | 0.6808 | 68.08% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.7608 | 76.08% |
| Skin irritation | - | 0.6527 | 65.27% |
| Skin corrosion | - | 0.8620 | 86.20% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7857 | 78.57% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6131 | 61.31% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6767 | 67.67% |
| Acute Oral Toxicity (c) | III | 0.5983 | 59.83% |
| Estrogen receptor binding | + | 0.8220 | 82.20% |
| Androgen receptor binding | + | 0.6150 | 61.50% |
| Thyroid receptor binding | + | 0.7646 | 76.46% |
| Glucocorticoid receptor binding | + | 0.7308 | 73.08% |
| Aromatase binding | + | 0.5906 | 59.06% |
| PPAR gamma | + | 0.8991 | 89.91% |
| Honey bee toxicity | - | 0.9398 | 93.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 98.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.40% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 94.28% | 98.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.91% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.50% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.99% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.38% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.24% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.77% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.88% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.44% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.28% | 97.29% |
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 | 162814596 |
| LOTUS | LTS0158668 |
| wikiData | Q104193263 |