(-)-(r)-1-O-geranylgeranylglycerol
| Internal ID | 6b1cfe11-758e-477a-b5d8-950b3b57b788 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (2R)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2-diol |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC(=CCOCC(CO)O)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](CO)O)/C)/C)/C)C |
| InChI | InChI=1S/C23H40O3/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-26-18-23(25)17-24/h9,11,13,15,23-25H,6-8,10,12,14,16-18H2,1-5H3/b20-11+,21-13+,22-15+/t23-/m1/s1 |
| InChI Key | DOQOVRQWQQJATN-IGQSPZABSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H40O3 |
| Molecular Weight | 364.60 g/mol |
| Exact Mass | 364.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9441 | 94.41% |
| Caco-2 | + | 0.5597 | 55.97% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6794 | 67.94% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7291 | 72.91% |
| BSEP inhibitior | + | 0.8916 | 89.16% |
| P-glycoprotein inhibitior | - | 0.4931 | 49.31% |
| P-glycoprotein substrate | - | 0.9224 | 92.24% |
| CYP3A4 substrate | - | 0.5307 | 53.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7583 | 75.83% |
| CYP3A4 inhibition | - | 0.8026 | 80.26% |
| CYP2C9 inhibition | - | 0.8452 | 84.52% |
| CYP2C19 inhibition | - | 0.8035 | 80.35% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.7880 | 78.80% |
| CYP2C8 inhibition | - | 0.9614 | 96.14% |
| CYP inhibitory promiscuity | - | 0.9553 | 95.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6837 | 68.37% |
| Eye corrosion | - | 0.9315 | 93.15% |
| Eye irritation | - | 0.7336 | 73.36% |
| Skin irritation | - | 0.7908 | 79.08% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.6818 | 68.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7007 | 70.07% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5059 | 50.59% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.8608 | 86.08% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4514 | 45.14% |
| Acute Oral Toxicity (c) | IV | 0.5521 | 55.21% |
| Estrogen receptor binding | - | 0.6295 | 62.95% |
| Androgen receptor binding | - | 0.8219 | 82.19% |
| Thyroid receptor binding | + | 0.6985 | 69.85% |
| Glucocorticoid receptor binding | - | 0.5342 | 53.42% |
| Aromatase binding | + | 0.6031 | 60.31% |
| PPAR gamma | + | 0.5837 | 58.37% |
| Honey bee toxicity | - | 0.7922 | 79.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.6593 | 65.93% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.28% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.84% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.62% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.34% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.11% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.55% | 94.73% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 82.24% | 97.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11581375 |
| LOTUS | LTS0221090 |
| wikiData | Q104986137 |