4-(3,7,11-Trimethyldodeca-2,6,10-trienoxy)hexane-1,2,3,5,6-pentol
| Internal ID | d80ecd51-d9ac-428b-aeb5-d2bc3867c76f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)hexane-1,2,3,5,6-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O6/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-27-21(19(25)14-23)20(26)18(24)13-22/h7,9,11,18-26H,5-6,8,10,12-14H2,1-4H3 |
| InChI Key | ZUIFOWRAXRUUGS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H38O6 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7935 | 79.35% |
| Caco-2 | - | 0.6518 | 65.18% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6784 | 67.84% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9373 | 93.73% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6108 | 61.08% |
| BSEP inhibitior | + | 0.6063 | 60.63% |
| P-glycoprotein inhibitior | - | 0.7301 | 73.01% |
| P-glycoprotein substrate | - | 0.8689 | 86.89% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7583 | 75.83% |
| CYP3A4 inhibition | - | 0.8044 | 80.44% |
| CYP2C9 inhibition | - | 0.8117 | 81.17% |
| CYP2C19 inhibition | - | 0.8022 | 80.22% |
| CYP2D6 inhibition | - | 0.8795 | 87.95% |
| CYP1A2 inhibition | - | 0.7883 | 78.83% |
| CYP2C8 inhibition | - | 0.9241 | 92.41% |
| CYP inhibitory promiscuity | - | 0.9131 | 91.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7285 | 72.85% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.9827 | 98.27% |
| Ames mutagenesis | - | 0.8401 | 84.01% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6499 | 64.99% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.6500 | 65.00% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.8830 | 88.30% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5218 | 52.18% |
| Acute Oral Toxicity (c) | IV | 0.4772 | 47.72% |
| Estrogen receptor binding | + | 0.5689 | 56.89% |
| Androgen receptor binding | - | 0.6223 | 62.23% |
| Thyroid receptor binding | + | 0.6279 | 62.79% |
| Glucocorticoid receptor binding | + | 0.5742 | 57.42% |
| Aromatase binding | + | 0.6401 | 64.01% |
| PPAR gamma | + | 0.7815 | 78.15% |
| Honey bee toxicity | - | 0.8622 | 86.22% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7580 | 75.80% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.22% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.86% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.37% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.53% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.00% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.95% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.03% | 94.45% |
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 | 76031818 |
| LOTUS | LTS0150946 |
| wikiData | Q104202796 |