1,2,4-Benzenetriol, 3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, 2-acetate, (E,E,E)-
| Internal ID | 8301ce9a-99f5-4328-80c5-dca7d2082650 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [3,6-dihydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-26(30)18-19-27(31)28(25)32-24(6)29/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ |
| InChI Key | VLLSMOKWYCNDEY-MLAGYPMBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H40O4 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| DTXSID001117727 |
| 1,2,4-Benzenetriol, 3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, 2-acetate, (E,E,E)- |
| 126398-82-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.6392 | 63.92% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8878 | 88.78% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9060 | 90.60% |
| OATP1B3 inhibitior | + | 0.8452 | 84.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein inhibitior | + | 0.8084 | 80.84% |
| P-glycoprotein substrate | - | 0.9395 | 93.95% |
| CYP3A4 substrate | - | 0.5250 | 52.50% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.6438 | 64.38% |
| CYP2C9 inhibition | + | 0.6559 | 65.59% |
| CYP2C19 inhibition | + | 0.7745 | 77.45% |
| CYP2D6 inhibition | - | 0.7385 | 73.85% |
| CYP1A2 inhibition | + | 0.7742 | 77.42% |
| CYP2C8 inhibition | - | 0.8003 | 80.03% |
| CYP inhibitory promiscuity | - | 0.5543 | 55.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7909 | 79.09% |
| Carcinogenicity (trinary) | Non-required | 0.6817 | 68.17% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8887 | 88.87% |
| Skin irritation | - | 0.7182 | 71.82% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6528 | 65.28% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.5479 | 54.79% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5073 | 50.73% |
| Acute Oral Toxicity (c) | III | 0.5002 | 50.02% |
| Estrogen receptor binding | + | 0.6363 | 63.63% |
| Androgen receptor binding | - | 0.4813 | 48.13% |
| Thyroid receptor binding | + | 0.6177 | 61.77% |
| Glucocorticoid receptor binding | + | 0.7089 | 70.89% |
| Aromatase binding | + | 0.6045 | 60.45% |
| PPAR gamma | + | 0.7273 | 72.73% |
| Honey bee toxicity | - | 0.8317 | 83.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| 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 | 97.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.50% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.87% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.76% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.81% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.15% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14487954 |
| LOTUS | LTS0073566 |
| wikiData | Q105288496 |