3-Hexaprenyl-4,5-dihydroxybenzoic acid
| Internal ID | 28d0eca9-2946-4ddb-a508-a90e2cc3e905 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyprenylphenols > Polyprenylbenzene-1,2-diols |
| IUPAC Name | 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4,5-dihydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+ |
| InChI Key | VEPICJBQCOUQPI-IRVXXIIISA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C37H54O4 |
| Molecular Weight | 562.80 g/mol |
| Exact Mass | 562.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 11.90 |
| Atomic LogP (AlogP) | 10.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 18 |
| Dhhpba |
| 63975-40-6 |
| 3,4-Dihydroxy-5-hexaprenylbenzoic acid |
| 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4,5-dihydroxybenzoic acid |
| CHEBI:18081 |
| 3,4-Dihydroxy-5-hexaprenylbenzoate |
| LMPR02010043 |
| C05200 |
| Q27102807 |
| 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.7949 | 79.49% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8785 | 87.85% |
| OATP2B1 inhibitior | - | 0.5705 | 57.05% |
| OATP1B1 inhibitior | + | 0.8875 | 88.75% |
| OATP1B3 inhibitior | + | 0.8895 | 88.95% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8937 | 89.37% |
| P-glycoprotein inhibitior | + | 0.7707 | 77.07% |
| P-glycoprotein substrate | - | 0.9267 | 92.67% |
| CYP3A4 substrate | - | 0.5887 | 58.87% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.6074 | 60.74% |
| CYP2C9 inhibition | + | 0.5577 | 55.77% |
| CYP2C19 inhibition | + | 0.6147 | 61.47% |
| CYP2D6 inhibition | - | 0.7503 | 75.03% |
| CYP1A2 inhibition | + | 0.6734 | 67.34% |
| CYP2C8 inhibition | - | 0.6841 | 68.41% |
| CYP inhibitory promiscuity | - | 0.7391 | 73.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.7036 | 70.36% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.6822 | 68.22% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6899 | 68.99% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.5448 | 54.48% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7293 | 72.93% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | + | 0.7611 | 76.11% |
| Androgen receptor binding | + | 0.5294 | 52.94% |
| Thyroid receptor binding | + | 0.5271 | 52.71% |
| Glucocorticoid receptor binding | + | 0.7304 | 73.04% |
| Aromatase binding | + | 0.5502 | 55.02% |
| PPAR gamma | + | 0.6157 | 61.57% |
| Honey bee toxicity | - | 0.9445 | 94.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 | 97.87% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.32% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.79% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.85% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.38% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.83% | 89.34% |
| CHEMBL3194 | P02766 | Transthyretin | 85.29% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.08% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.82% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.56% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.06% | 96.00% |
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 | 5280760 |
| LOTUS | LTS0189887 |
| wikiData | Q27102807 |