[(2S)-3-acetyloxy-2-hydroxypropyl] (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
| Internal ID | f0f910de-bede-4597-9a96-c8169f86f17a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | [(2S)-3-acetyloxy-2-hydroxypropyl] (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O5/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-25(28)30-18-24(27)17-29-23(6)26/h10,12,14,16,24,27H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,22-16+/t24-/m0/s1 |
| InChI Key | YRLGSSSUMSWYFS-GEZSXCAASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-3-acetyloxy-2-hydroxypropyl-2e6e10e-371115-tetramethylhexadeca-261014-tetraenoate.jpg "2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9463 | 94.63% |
| Caco-2 | - | 0.5509 | 55.09% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8233 | 82.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8383 | 83.83% |
| P-glycoprotein inhibitior | + | 0.7814 | 78.14% |
| P-glycoprotein substrate | - | 0.8876 | 88.76% |
| CYP3A4 substrate | + | 0.5069 | 50.69% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8915 | 89.15% |
| CYP3A4 inhibition | - | 0.8106 | 81.06% |
| CYP2C9 inhibition | - | 0.8345 | 83.45% |
| CYP2C19 inhibition | - | 0.8342 | 83.42% |
| CYP2D6 inhibition | - | 0.9237 | 92.37% |
| CYP1A2 inhibition | - | 0.8712 | 87.12% |
| CYP2C8 inhibition | - | 0.9458 | 94.58% |
| CYP inhibitory promiscuity | - | 0.9553 | 95.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6456 | 64.56% |
| Eye corrosion | - | 0.8739 | 87.39% |
| Eye irritation | - | 0.8590 | 85.90% |
| Skin irritation | - | 0.5377 | 53.77% |
| Skin corrosion | - | 0.9802 | 98.02% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7535 | 75.35% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8083 | 80.83% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9286 | 92.86% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5969 | 59.69% |
| Acute Oral Toxicity (c) | IV | 0.5015 | 50.15% |
| Estrogen receptor binding | + | 0.6554 | 65.54% |
| Androgen receptor binding | - | 0.6088 | 60.88% |
| Thyroid receptor binding | + | 0.5924 | 59.24% |
| Glucocorticoid receptor binding | + | 0.5621 | 56.21% |
| Aromatase binding | + | 0.6479 | 64.79% |
| PPAR gamma | + | 0.5216 | 52.16% |
| Honey bee toxicity | - | 0.7944 | 79.44% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9427 | 94.27% |
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 | 95.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.06% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.92% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.98% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.77% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.51% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.60% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.71% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.75% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.65% | 96.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.98% | 89.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.67% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.62% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.10% | 82.50% |
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 | 21588864 |
| LOTUS | LTS0148015 |
| wikiData | Q105352858 |