(2-Acetyloxy-3-hydroxypropyl) 3,7,11-trimethyldodeca-2,6,10-trienoate
| Internal ID | 01632756-9fe9-4ca2-81c5-b51651ab3e3b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2-acetyloxy-3-hydroxypropyl) 3,7,11-trimethyldodeca-2,6,10-trienoate |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CC(=O)OCC(CO)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=CC(=O)OCC(CO)OC(=O)C)C)C)C |
| InChI | InChI=1S/C20H32O5/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-20(23)24-14-19(13-21)25-18(5)22/h8,10,12,19,21H,6-7,9,11,13-14H2,1-5H3 |
| InChI Key | AGTWDMOYYUBVGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O5 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9453 | 94.53% |
| Caco-2 | + | 0.6185 | 61.85% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8393 | 83.93% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8726 | 87.26% |
| P-glycoprotein inhibitior | - | 0.4674 | 46.74% |
| P-glycoprotein substrate | - | 0.8767 | 87.67% |
| CYP3A4 substrate | + | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.9022 | 90.22% |
| CYP3A4 inhibition | - | 0.7161 | 71.61% |
| CYP2C9 inhibition | - | 0.7934 | 79.34% |
| CYP2C19 inhibition | - | 0.8308 | 83.08% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.8387 | 83.87% |
| CYP2C8 inhibition | - | 0.9053 | 90.53% |
| CYP inhibitory promiscuity | - | 0.9347 | 93.47% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6823 | 68.23% |
| Carcinogenicity (trinary) | Non-required | 0.6301 | 63.01% |
| Eye corrosion | - | 0.9230 | 92.30% |
| Eye irritation | - | 0.8342 | 83.42% |
| Skin irritation | - | 0.6784 | 67.84% |
| Skin corrosion | - | 0.9833 | 98.33% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3639 | 36.39% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6468 | 64.68% |
| skin sensitisation | - | 0.8233 | 82.33% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.8941 | 89.41% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6191 | 61.91% |
| Acute Oral Toxicity (c) | IV | 0.6107 | 61.07% |
| Estrogen receptor binding | + | 0.5860 | 58.60% |
| Androgen receptor binding | - | 0.6248 | 62.48% |
| Thyroid receptor binding | + | 0.6663 | 66.63% |
| Glucocorticoid receptor binding | + | 0.6535 | 65.35% |
| Aromatase binding | - | 0.4855 | 48.55% |
| PPAR gamma | + | 0.6652 | 66.52% |
| Honey bee toxicity | - | 0.7767 | 77.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9422 | 94.22% |
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 | 94.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.84% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.57% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.05% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.85% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.78% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.14% | 93.10% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.84% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.23% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.58% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73798429 |
| LOTUS | LTS0048773 |
| wikiData | Q104912033 |