[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
| Internal ID | c9d27da7-e970-4555-a9b4-a573f3d4a7d2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O5/c1-14(8-9-18-15(2)7-6-10-20(18,4)5)11-19(23)25-17(12-21)13-24-16(3)22/h11,17,21H,6-10,12-13H2,1-5H3/b14-11+/t17-/m0/s1 |
| InChI Key | FRCBJSJRQTTWIF-WKOYGUFESA-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 | 3.60 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-1-acetyloxy-3-hydroxypropan-2-yl-e-3-methyl-5-266-trimethylcyclohexen-1-ylpent-2-enoate.jpg "2D Structure of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | + | 0.5490 | 54.90% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.9026 | 90.26% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.7790 | 77.90% |
| OATP1B3 inhibitior | + | 0.8512 | 85.12% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5026 | 50.26% |
| BSEP inhibitior | + | 0.8594 | 85.94% |
| P-glycoprotein inhibitior | - | 0.6128 | 61.28% |
| P-glycoprotein substrate | - | 0.7553 | 75.53% |
| CYP3A4 substrate | + | 0.6323 | 63.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9074 | 90.74% |
| CYP3A4 inhibition | - | 0.7229 | 72.29% |
| CYP2C9 inhibition | - | 0.7543 | 75.43% |
| CYP2C19 inhibition | - | 0.8558 | 85.58% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.8809 | 88.09% |
| CYP2C8 inhibition | - | 0.6936 | 69.36% |
| CYP inhibitory promiscuity | - | 0.9167 | 91.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8150 | 81.50% |
| Carcinogenicity (trinary) | Non-required | 0.5533 | 55.33% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.8436 | 84.36% |
| Skin irritation | - | 0.7594 | 75.94% |
| Skin corrosion | - | 0.9862 | 98.62% |
| Ames mutagenesis | - | 0.7564 | 75.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7266 | 72.66% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.6836 | 68.36% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5976 | 59.76% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5486 | 54.86% |
| Acute Oral Toxicity (c) | IV | 0.5982 | 59.82% |
| Estrogen receptor binding | + | 0.6355 | 63.55% |
| Androgen receptor binding | + | 0.5475 | 54.75% |
| Thyroid receptor binding | + | 0.6351 | 63.51% |
| Glucocorticoid receptor binding | + | 0.5802 | 58.02% |
| Aromatase binding | - | 0.5919 | 59.19% |
| PPAR gamma | - | 0.5280 | 52.80% |
| Honey bee toxicity | - | 0.7579 | 75.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.75% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.93% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.79% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.00% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.41% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.05% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.78% | 83.82% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.64% | 94.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.49% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.26% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.04% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.55% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10545947 |
| LOTUS | LTS0200899 |
| wikiData | Q105000085 |