[(1S)-1-[(2R,4S,5R,7R,8R)-4,5,7-trihydroxy-8-[(Z)-pent-2-en-4-ynyl]oxocan-2-yl]propyl] acetate
| Internal ID | 7aaeabbc-afa6-4e21-984c-074092ff2dc2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1S)-1-[(2R,4S,5R,7R,8R)-4,5,7-trihydroxy-8-[(Z)-pent-2-en-4-ynyl]oxocan-2-yl]propyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O6/c1-4-6-7-8-16-14(21)9-12(19)13(20)10-17(23-16)15(5-2)22-11(3)18/h1,6-7,12-17,19-21H,5,8-10H2,2-3H3/b7-6-/t12-,13+,14-,15+,16-,17-/m1/s1 |
| InChI Key | UHTQHKGBBZCSIL-UHDJJQEESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O6 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S)-1-[(2R,4S,5R,7R,8R)-4,5,7-trihydroxy-8-[(Z)-pent-2-en-4-ynyl]oxocan-2-yl]propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1s-1-2r4s5r7r8r-457-trihydroxy-8-z-pent-2-en-4-ynyloxocan-2-ylpropyl-acetate.jpg "2D Structure of [(1S)-1-[(2R,4S,5R,7R,8R)-4,5,7-trihydroxy-8-[(Z)-pent-2-en-4-ynyl]oxocan-2-yl]propyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8262 | 82.62% |
| Caco-2 | - | 0.7222 | 72.22% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6516 | 65.16% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8061 | 80.61% |
| P-glycoprotein inhibitior | - | 0.7569 | 75.69% |
| P-glycoprotein substrate | - | 0.8329 | 83.29% |
| CYP3A4 substrate | + | 0.5765 | 57.65% |
| CYP2C9 substrate | - | 0.8289 | 82.89% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.5970 | 59.70% |
| CYP2C9 inhibition | - | 0.9110 | 91.10% |
| CYP2C19 inhibition | - | 0.7735 | 77.35% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.8660 | 86.60% |
| CYP2C8 inhibition | - | 0.8744 | 87.44% |
| CYP inhibitory promiscuity | - | 0.9163 | 91.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.6716 | 67.16% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.9958 | 99.58% |
| Skin irritation | - | 0.7404 | 74.04% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.7178 | 71.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4013 | 40.13% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5164 | 51.64% |
| skin sensitisation | - | 0.7254 | 72.54% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4614 | 46.14% |
| Acute Oral Toxicity (c) | III | 0.5082 | 50.82% |
| Estrogen receptor binding | + | 0.7681 | 76.81% |
| Androgen receptor binding | - | 0.7033 | 70.33% |
| Thyroid receptor binding | + | 0.5354 | 53.54% |
| Glucocorticoid receptor binding | - | 0.4718 | 47.18% |
| Aromatase binding | - | 0.6143 | 61.43% |
| PPAR gamma | + | 0.5384 | 53.84% |
| Honey bee toxicity | - | 0.8405 | 84.05% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8935 | 89.35% |
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 | 96.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.18% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.06% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.69% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.94% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.36% | 96.61% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.85% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.80% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.72% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.95% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.94% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.38% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.30% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.81% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.02% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.78% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.05% | 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 | 162929575 |
| LOTUS | LTS0180989 |
| wikiData | Q105273089 |