3-Hept-1-enyl-2-(hydroxymethyl)-4-(3-methylbut-2-enyl)phenol
| Internal ID | 42c1d818-68c5-463c-9eb8-b1d298f14416 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | 3-hept-1-enyl-2-(hydroxymethyl)-4-(3-methylbut-2-enyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O2/c1-4-5-6-7-8-9-17-16(11-10-15(2)3)12-13-19(21)18(17)14-20/h8-10,12-13,20-21H,4-7,11,14H2,1-3H3 |
| InChI Key | UIEWBQGUOPWCDD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H28O2 |
| Molecular Weight | 288.40 g/mol |
| Exact Mass | 288.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8693 | 86.93% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7704 | 77.04% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8225 | 82.25% |
| OATP1B3 inhibitior | + | 0.9065 | 90.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5567 | 55.67% |
| BSEP inhibitior | + | 0.7993 | 79.93% |
| P-glycoprotein inhibitior | - | 0.6447 | 64.47% |
| P-glycoprotein substrate | - | 0.7209 | 72.09% |
| CYP3A4 substrate | - | 0.5433 | 54.33% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7105 | 71.05% |
| CYP3A4 inhibition | + | 0.7525 | 75.25% |
| CYP2C9 inhibition | - | 0.5917 | 59.17% |
| CYP2C19 inhibition | + | 0.5608 | 56.08% |
| CYP2D6 inhibition | - | 0.7553 | 75.53% |
| CYP1A2 inhibition | + | 0.8477 | 84.77% |
| CYP2C8 inhibition | - | 0.6639 | 66.39% |
| CYP inhibitory promiscuity | + | 0.7360 | 73.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7086 | 70.86% |
| Eye corrosion | - | 0.9600 | 96.00% |
| Eye irritation | - | 0.5559 | 55.59% |
| Skin irritation | - | 0.7563 | 75.63% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7765 | 77.65% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6074 | 60.74% |
| skin sensitisation | + | 0.6520 | 65.20% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6957 | 69.57% |
| Acute Oral Toxicity (c) | III | 0.7208 | 72.08% |
| Estrogen receptor binding | + | 0.8863 | 88.63% |
| Androgen receptor binding | + | 0.5873 | 58.73% |
| Thyroid receptor binding | + | 0.7123 | 71.23% |
| Glucocorticoid receptor binding | + | 0.6800 | 68.00% |
| Aromatase binding | + | 0.5906 | 59.06% |
| PPAR gamma | + | 0.9477 | 94.77% |
| Honey bee toxicity | - | 0.9614 | 96.14% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5835 | 58.35% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 97.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.04% | 91.49% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.34% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.25% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.63% | 94.73% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.86% | 91.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.65% | 96.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.01% | 99.43% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.71% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.60% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.57% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.47% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.33% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.29% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.47% | 91.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.73% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.48% | 91.81% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.83% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.67% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162920530 |
| LOTUS | LTS0170516 |
| wikiData | Q104198236 |