1-O-[(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]-D-glucopyranose
| Internal ID | 378c4f90-ad7d-454a-8f4e-b6b7f3c0fb37 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
| IUPAC Name | [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19?,21?/m1/s1 |
| InChI Key | HLVPIMVSSMJFPS-JGYDSPBFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H30O9 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.49 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 2-trans-abscisic acid D-glucosyl ester |
| 2-trans-abscisic acid D-glucopyranosyl ester |
| 1-O-[(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]-D-glucopyranose |
![2D Structure of 1-O-[(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]-D-glucopyranose](https://plantaedb.com/storage/docs/compounds/2023/11/ed9d45f0-814e-11ee-b1f3-a18f804de977.jpg "2D Structure of 1-O-[(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]-D-glucopyranose")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5441 | 54.41% |
| Caco-2 | - | 0.8082 | 80.82% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8477 | 84.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | + | 0.8989 | 89.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8563 | 85.63% |
| P-glycoprotein inhibitior | - | 0.7332 | 73.32% |
| P-glycoprotein substrate | - | 0.7815 | 78.15% |
| CYP3A4 substrate | + | 0.6787 | 67.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.8588 | 85.88% |
| CYP2C9 inhibition | - | 0.7366 | 73.66% |
| CYP2C19 inhibition | - | 0.8344 | 83.44% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.8479 | 84.79% |
| CYP2C8 inhibition | - | 0.7434 | 74.34% |
| CYP inhibitory promiscuity | - | 0.8231 | 82.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6521 | 65.21% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9459 | 94.59% |
| Skin irritation | - | 0.7903 | 79.03% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6943 | 69.43% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7591 | 75.91% |
| skin sensitisation | - | 0.7913 | 79.13% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7637 | 76.37% |
| Acute Oral Toxicity (c) | III | 0.6942 | 69.42% |
| Estrogen receptor binding | + | 0.6777 | 67.77% |
| Androgen receptor binding | + | 0.5671 | 56.71% |
| Thyroid receptor binding | + | 0.6131 | 61.31% |
| Glucocorticoid receptor binding | + | 0.6731 | 67.31% |
| Aromatase binding | + | 0.5911 | 59.11% |
| PPAR gamma | + | 0.6062 | 60.62% |
| Honey bee toxicity | - | 0.7012 | 70.12% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8745 | 87.45% |
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 | 97.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.57% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.31% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.50% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.61% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.57% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.52% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.67% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.04% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.10% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.61% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.06% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.63% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.29% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.22% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 126843442 |
| LOTUS | LTS0062226 |
| wikiData | Q105109802 |