2-[(E)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-2-enyl]benzene-1,4-diol
| Internal ID | 1857d6a8-eb0a-4101-b72c-d5797f953138 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(E)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-2-enyl]benzene-1,4-diol |
| SMILES (Canonical) | CC1=CC(=C(C(=C1CCC(=CCC2=C(C=CC(=C2)O)O)C)C)C)OC |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1CC/C(=C/CC2=C(C=CC(=C2)O)O)/C)C)C)OC |
| InChI | InChI=1S/C22H28O3/c1-14(6-8-18-13-19(23)9-11-21(18)24)7-10-20-15(2)12-22(25-5)17(4)16(20)3/h6,9,11-13,23-24H,7-8,10H2,1-5H3/b14-6+ |
| InChI Key | FFAKJAIQHPBXPV-MKMNVTDBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O3 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| NSC652096 |
| CHEMBL485465 |
| SCHEMBL17725920 |
| CHEBI:183066 |
| NSC-652096 |
| 2-[(E)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-2-enyl]benzene-1,4-diol |
![2D Structure of 2-[(E)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-2-enyl]benzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2-e-5-4-methoxy-236-trimethylphenyl-3-methylpent-2-enylbenzene-14-diol.jpg "2D Structure of 2-[(E)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-2-enyl]benzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.7311 | 73.11% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8741 | 87.41% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.8792 | 87.92% |
| OATP1B3 inhibitior | + | 0.8995 | 89.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8201 | 82.01% |
| P-glycoprotein inhibitior | - | 0.5378 | 53.78% |
| P-glycoprotein substrate | - | 0.6581 | 65.81% |
| CYP3A4 substrate | + | 0.5091 | 50.91% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4334 | 43.34% |
| CYP3A4 inhibition | + | 0.5849 | 58.49% |
| CYP2C9 inhibition | + | 0.5311 | 53.11% |
| CYP2C19 inhibition | + | 0.7246 | 72.46% |
| CYP2D6 inhibition | - | 0.7320 | 73.20% |
| CYP1A2 inhibition | + | 0.7482 | 74.82% |
| CYP2C8 inhibition | + | 0.7506 | 75.06% |
| CYP inhibitory promiscuity | + | 0.8105 | 81.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7425 | 74.25% |
| Carcinogenicity (trinary) | Non-required | 0.6838 | 68.38% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.7548 | 75.48% |
| Skin irritation | - | 0.7974 | 79.74% |
| Skin corrosion | - | 0.9033 | 90.33% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7711 | 77.11% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5406 | 54.06% |
| skin sensitisation | - | 0.7212 | 72.12% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8614 | 86.14% |
| Acute Oral Toxicity (c) | III | 0.4715 | 47.15% |
| Estrogen receptor binding | + | 0.8952 | 89.52% |
| Androgen receptor binding | + | 0.7701 | 77.01% |
| Thyroid receptor binding | + | 0.8129 | 81.29% |
| Glucocorticoid receptor binding | + | 0.7732 | 77.32% |
| Aromatase binding | + | 0.7077 | 70.77% |
| PPAR gamma | + | 0.7981 | 79.81% |
| Honey bee toxicity | - | 0.8504 | 85.04% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.32% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.49% | 89.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.45% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.15% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.95% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.90% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.04% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.03% | 98.75% |
| CHEMBL240 | Q12809 | HERG | 86.62% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.54% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 82.87% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.82% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.27% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.30% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5467409 |
| LOTUS | LTS0218929 |
| wikiData | Q104402195 |