2-[(Z)-heptadec-10-enyl]-4,6-dimethoxyphenol
| Internal ID | 18afca2e-3329-4a10-a8bb-164589420e0a |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-[(Z)-heptadec-10-enyl]-4,6-dimethoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(27-2)21-24(28-3)25(22)26/h9-10,20-21,26H,4-8,11-19H2,1-3H3/b10-9- |
| InChI Key | PDPTVQUXYMOLBY-KTKRTIGZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H42O3 |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 7.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 2-[(Z)-heptadec-10-enyl]-4,6-dimethoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/2-z-heptadec-10-enyl-46-dimethoxyphenol.jpg "2D Structure of 2-[(Z)-heptadec-10-enyl]-4,6-dimethoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.5688 | 56.88% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8083 | 80.83% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.7468 | 74.68% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8783 | 87.83% |
| P-glycoprotein inhibitior | + | 0.6698 | 66.98% |
| P-glycoprotein substrate | - | 0.7089 | 70.89% |
| CYP3A4 substrate | - | 0.5173 | 51.73% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.3925 | 39.25% |
| CYP3A4 inhibition | - | 0.6324 | 63.24% |
| CYP2C9 inhibition | - | 0.7581 | 75.81% |
| CYP2C19 inhibition | + | 0.5139 | 51.39% |
| CYP2D6 inhibition | - | 0.8289 | 82.89% |
| CYP1A2 inhibition | + | 0.6448 | 64.48% |
| CYP2C8 inhibition | + | 0.7849 | 78.49% |
| CYP inhibitory promiscuity | - | 0.5125 | 51.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7886 | 78.86% |
| Carcinogenicity (trinary) | Non-required | 0.6543 | 65.43% |
| Eye corrosion | - | 0.9372 | 93.72% |
| Eye irritation | - | 0.5887 | 58.87% |
| Skin irritation | - | 0.6518 | 65.18% |
| Skin corrosion | - | 0.8056 | 80.56% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7147 | 71.47% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6415 | 64.15% |
| skin sensitisation | + | 0.5304 | 53.04% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7712 | 77.12% |
| Acute Oral Toxicity (c) | III | 0.6847 | 68.47% |
| Estrogen receptor binding | + | 0.8595 | 85.95% |
| Androgen receptor binding | + | 0.6540 | 65.40% |
| Thyroid receptor binding | + | 0.5565 | 55.65% |
| Glucocorticoid receptor binding | + | 0.5941 | 59.41% |
| Aromatase binding | - | 0.6027 | 60.27% |
| PPAR gamma | + | 0.6109 | 61.09% |
| Honey bee toxicity | - | 0.9726 | 97.26% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8296 | 82.96% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 98.64% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.78% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.41% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 95.73% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.96% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.98% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.88% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.62% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.57% | 96.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 85.92% | 98.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.68% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.43% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.71% | 87.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.07% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.89% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.55% | 92.68% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.44% | 89.62% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.03% | 91.81% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.02% | 93.04% |
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 | 10408096 |
| LOTUS | LTS0252883 |
| wikiData | Q105206661 |