2-Decaprenylphenol
| Internal ID | b9b86129-71dd-4192-adda-99f753f6fc28 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyprenylphenols |
| IUPAC Name | 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ |
| InChI Key | ITHUBQNZOUHCMG-GBBROCKZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C56H86O |
| Molecular Weight | 775.30 g/mol |
| Exact Mass | 774.66786736 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 20.30 |
| Atomic LogP (AlogP) | 18.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 29 |
| 2-all-trans-decaprenylphenol |
| CHEBI:84511 |
| Q27157817 |
| 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]phenol |
| 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8170 | 81.70% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7210 | 72.10% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9321 | 93.21% |
| OATP1B3 inhibitior | + | 0.9092 | 90.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.7643 | 76.43% |
| P-glycoprotein substrate | - | 0.9355 | 93.55% |
| CYP3A4 substrate | - | 0.5979 | 59.79% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | + | 0.3876 | 38.76% |
| CYP3A4 inhibition | - | 0.5650 | 56.50% |
| CYP2C9 inhibition | - | 0.6705 | 67.05% |
| CYP2C19 inhibition | - | 0.5961 | 59.61% |
| CYP2D6 inhibition | - | 0.8599 | 85.99% |
| CYP1A2 inhibition | + | 0.7994 | 79.94% |
| CYP2C8 inhibition | - | 0.8618 | 86.18% |
| CYP inhibitory promiscuity | + | 0.6232 | 62.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7139 | 71.39% |
| Carcinogenicity (trinary) | Non-required | 0.6868 | 68.68% |
| Eye corrosion | - | 0.8004 | 80.04% |
| Eye irritation | - | 0.8868 | 88.68% |
| Skin irritation | - | 0.5838 | 58.38% |
| Skin corrosion | - | 0.5182 | 51.82% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7604 | 76.04% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8768 | 87.68% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5786 | 57.86% |
| Acute Oral Toxicity (c) | III | 0.7683 | 76.83% |
| Estrogen receptor binding | + | 0.7652 | 76.52% |
| Androgen receptor binding | - | 0.5360 | 53.60% |
| Thyroid receptor binding | - | 0.5937 | 59.37% |
| Glucocorticoid receptor binding | + | 0.6328 | 63.28% |
| Aromatase binding | - | 0.6330 | 63.30% |
| PPAR gamma | + | 0.6720 | 67.20% |
| Honey bee toxicity | - | 0.9374 | 93.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 98.18% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.18% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.33% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.40% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.16% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.60% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25245964 |
| LOTUS | LTS0266528 |
| wikiData | Q27157817 |