[(3S,4E,14S,15Z,17S,26E,28S)-14,17,28-trihydroxytriaconta-4,15,26-trien-1,12,18,29-tetrayn-3-yl] acetate
| Internal ID | fb46053a-c8e5-4daa-aedf-7178de70df0c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(3S,4E,14S,15Z,17S,26E,28S)-14,17,28-trihydroxytriaconta-4,15,26-trien-1,12,18,29-tetrayn-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC(C=CCCCCCCC#CC(C=CC(C#CCCCCCCC=CC(C#C)O)O)O)C#C |
| SMILES (Isomeric) | CC(=O)O[C@@H](/C=C/CCCCCCC#C[C@H](/C=C\[C@@H](C#CCCCCCC/C=C/[C@@H](C#C)O)O)O)C#C |
| InChI | InChI=1S/C32H42O5/c1-4-29(34)22-18-14-10-6-7-11-15-19-23-30(35)26-27-31(36)24-20-16-12-8-9-13-17-21-25-32(5-2)37-28(3)33/h1-2,18,21-22,25-27,29-32,34-36H,6-17H2,3H3/b22-18+,25-21+,27-26-/t29-,30-,31-,32-/m1/s1 |
| InChI Key | FPDYCACZGZHGJW-CTALLEEFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O5 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [(3S,4E,14S,15Z,17S,26E,28S)-14,17,28-trihydroxytriaconta-4,15,26-trien-1,12,18,29-tetrayn-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/db58c9d0-8717-11ee-ba02-cfe9e13b6c69.jpg "2D Structure of [(3S,4E,14S,15Z,17S,26E,28S)-14,17,28-trihydroxytriaconta-4,15,26-trien-1,12,18,29-tetrayn-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8747 | 87.47% |
| Caco-2 | - | 0.8473 | 84.73% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8086 | 80.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8022 | 80.22% |
| P-glycoprotein inhibitior | + | 0.6743 | 67.43% |
| P-glycoprotein substrate | - | 0.8218 | 82.18% |
| CYP3A4 substrate | + | 0.5539 | 55.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8549 | 85.49% |
| CYP2C9 inhibition | - | 0.7455 | 74.55% |
| CYP2C19 inhibition | - | 0.8334 | 83.34% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.7372 | 73.72% |
| CYP2C8 inhibition | - | 0.6936 | 69.36% |
| CYP inhibitory promiscuity | - | 0.7253 | 72.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6658 | 66.58% |
| Carcinogenicity (trinary) | Non-required | 0.6678 | 66.78% |
| Eye corrosion | + | 0.5593 | 55.93% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.7250 | 72.50% |
| Skin corrosion | - | 0.8974 | 89.74% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8717 | 87.17% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5386 | 53.86% |
| skin sensitisation | - | 0.5505 | 55.05% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8474 | 84.74% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5433 | 54.33% |
| Acute Oral Toxicity (c) | III | 0.8029 | 80.29% |
| Estrogen receptor binding | + | 0.7808 | 78.08% |
| Androgen receptor binding | - | 0.6325 | 63.25% |
| Thyroid receptor binding | + | 0.6105 | 61.05% |
| Glucocorticoid receptor binding | + | 0.7006 | 70.06% |
| Aromatase binding | + | 0.5952 | 59.52% |
| PPAR gamma | + | 0.5980 | 59.80% |
| Honey bee toxicity | - | 0.7918 | 79.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9218 | 92.18% |
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 | 95.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.59% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 89.27% | 92.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.36% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.96% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.93% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.90% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.21% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.24% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.01% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10413881 |
| LOTUS | LTS0124828 |
| wikiData | Q104999111 |