All-trans-hexaprenyl diphosphate
| Internal ID | a939d50c-8add-49ef-85f9-4d0dc9da9a55 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyprenols > Polyprenyl phosphates > Bactoprenol diphosphates |
| IUPAC Name | [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphono hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+ |
| InChI Key | NGFSMHKFTZROKJ-MMSZMYIBSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C30H52O7P2 |
| Molecular Weight | 586.70 g/mol |
| Exact Mass | 586.31882799 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 9.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 20 |
| (E)-hexaprenyl diphosphate |
| (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate |
| CHEBI:17528 |
| [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphono hydrogen phosphate |
| 207513-95-9 |
| hexaprenyl-diphosphate |
| 3,7,11,15,19,23-hexamethyltetracosa-2E,6E,10E,14E,18E,22-hexaen-1-yl trihydrogen diphosphate |
| ((2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl) phosphono hydrogen phosphate |
| RefChem:110731 |
| all-trans-Hexaprenyl diphosphoric acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6338 | 63.38% |
| Caco-2 | - | 0.8050 | 80.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6895 | 68.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8853 | 88.53% |
| P-glycoprotein inhibitior | + | 0.7501 | 75.01% |
| P-glycoprotein substrate | - | 0.9320 | 93.20% |
| CYP3A4 substrate | + | 0.5212 | 52.12% |
| 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 | - | 0.9255 | 92.55% |
| 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 | - | 0.9100 | 91.00% |
| Skin irritation | - | 0.6659 | 66.59% |
| Skin corrosion | - | 0.6078 | 60.78% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4546 | 45.46% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7155 | 71.55% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.8325 | 83.25% |
| Acute Oral Toxicity (c) | III | 0.6206 | 62.06% |
| Estrogen receptor binding | + | 0.6768 | 67.68% |
| Androgen receptor binding | - | 0.5414 | 54.14% |
| Thyroid receptor binding | + | 0.5950 | 59.50% |
| Glucocorticoid receptor binding | + | 0.7187 | 71.87% |
| Aromatase binding | + | 0.5793 | 57.93% |
| PPAR gamma | + | 0.5940 | 59.40% |
| Honey bee toxicity | - | 0.4684 | 46.84% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2094108 | P49354 | Protein farnesyltransferase |
2 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.85% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.53% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.56% | 97.29% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.21% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.69% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.64% | 93.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.38% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.41% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.24% | 98.95% |
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 | 5280413 |
| LOTUS | LTS0221230 |
| wikiData | Q27102439 |