(E)-2-Methylgeranyl diphosphate
| Internal ID | 1b5cd5df-1e52-45d1-8f07-30da9a1b1c0c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Isoprenoid phosphates |
| IUPAC Name | phosphono [(2E)-2,3,7-trimethylocta-2,6-dienyl] hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/b11-10+ |
| InChI Key | PRUWPPRJQIGKNB-ZHACJKMWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H22O7P2 |
| Molecular Weight | 328.24 g/mol |
| Exact Mass | 328.08407703 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| (E)-2-methyl-GPP |
| 2-MeGPP |
| (E)-2-methylgeranyl pyrophosphate |
| (2E)-2,3,7-trimethylocta-2,6-dien-1-yl trihydrogen diphosphate |
| SCHEMBL2521962 |
| CHEBI:61982 |
| C20235 |
| Q27131503 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6338 | 63.38% |
| Caco-2 | - | 0.5618 | 56.18% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6895 | 68.95% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8219 | 82.19% |
| P-glycoprotein inhibitior | - | 0.8524 | 85.24% |
| P-glycoprotein substrate | - | 0.9343 | 93.43% |
| CYP3A4 substrate | - | 0.5084 | 50.84% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7971 | 79.71% |
| CYP3A4 inhibition | - | 0.8565 | 85.65% |
| CYP2C9 inhibition | - | 0.7835 | 78.35% |
| CYP2C19 inhibition | - | 0.7799 | 77.99% |
| CYP2D6 inhibition | - | 0.8795 | 87.95% |
| CYP1A2 inhibition | - | 0.8244 | 82.44% |
| CYP2C8 inhibition | - | 0.9176 | 91.76% |
| CYP inhibitory promiscuity | - | 0.8918 | 89.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6334 | 63.34% |
| Eye corrosion | - | 0.6278 | 62.78% |
| Eye irritation | - | 0.8743 | 87.43% |
| Skin irritation | - | 0.6659 | 66.59% |
| Skin corrosion | - | 0.6078 | 60.78% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5899 | 58.99% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5401 | 54.01% |
| skin sensitisation | - | 0.7155 | 71.55% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.8231 | 82.31% |
| Acute Oral Toxicity (c) | III | 0.6206 | 62.06% |
| Estrogen receptor binding | + | 0.5765 | 57.65% |
| Androgen receptor binding | + | 0.5594 | 55.94% |
| Thyroid receptor binding | + | 0.5759 | 57.59% |
| Glucocorticoid receptor binding | - | 0.7234 | 72.34% |
| Aromatase binding | + | 0.5191 | 51.91% |
| PPAR gamma | + | 0.8076 | 80.76% |
| Honey bee toxicity | + | 0.5603 | 56.03% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6355 | 63.55% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.47% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.23% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.12% | 94.73% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.55% | 94.01% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.24% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.47% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.68% | 87.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.99% | 93.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.39% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51351720 |
| LOTUS | LTS0042611 |
| wikiData | Q27131503 |