1-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranoside
| Internal ID | aed89361-88ee-4ab0-809b-3c0018fdff1b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| InChI | InChI=1S/C17H24O9/c1-7(2)3-9(20)13-10(21)4-8(19)5-11(13)25-17-16(24)15(23)14(22)12(6-18)26-17/h4-5,7,12,14-19,21-24H,3,6H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1 |
| InChI Key | SYVLRDXITUYNAK-USACIQFYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H24O9 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.49 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| 1-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranoside |
| CHEBI:66073 |
| 2-beta-D-glucopyranosyloxy-4,6-dihydroxyisovalerophenone |
| 3,5-Dihydroxy-2-(3-methylbutanoyl)phenyl beta-D-glucopyranoside |
| Lysidiside A |
| BDBM50260072 |
| 1-(3-methylbutyryl)-phloroglucinol-glucopyranoside |
| Q27134585 |
| 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one |
![2D Structure of 1-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranoside](https://plantaedb.com/storage/docs/compounds/2023/07/1-3-methylbutanoylphloroglucinyl-beta-d-glucopyranoside.jpg "2D Structure of 1-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranoside")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5635 | 56.35% |
| Caco-2 | - | 0.8507 | 85.07% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8009 | 80.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9646 | 96.46% |
| P-glycoprotein inhibitior | - | 0.8411 | 84.11% |
| P-glycoprotein substrate | - | 0.8756 | 87.56% |
| CYP3A4 substrate | + | 0.5200 | 52.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.8135 | 81.35% |
| CYP2C9 inhibition | - | 0.7503 | 75.03% |
| CYP2C19 inhibition | - | 0.8624 | 86.24% |
| CYP2D6 inhibition | - | 0.8894 | 88.94% |
| CYP1A2 inhibition | - | 0.6856 | 68.56% |
| CYP2C8 inhibition | - | 0.7475 | 74.75% |
| CYP inhibitory promiscuity | - | 0.7472 | 74.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7329 | 73.29% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8449 | 84.49% |
| Skin irritation | - | 0.8528 | 85.28% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5669 | 56.69% |
| Micronuclear | - | 0.6567 | 65.67% |
| Hepatotoxicity | - | 0.7551 | 75.51% |
| skin sensitisation | - | 0.8252 | 82.52% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5528 | 55.28% |
| Acute Oral Toxicity (c) | III | 0.7533 | 75.33% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5975 | 59.75% |
| Thyroid receptor binding | - | 0.5383 | 53.83% |
| Glucocorticoid receptor binding | + | 0.5412 | 54.12% |
| Aromatase binding | + | 0.5366 | 53.66% |
| PPAR gamma | + | 0.6111 | 61.11% |
| Honey bee toxicity | - | 0.8315 | 83.15% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.8762 | 87.62% |
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 | 97.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.31% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.94% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.28% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.69% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.68% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.56% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.28% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.16% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.90% | 82.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11485574 |
| NPASS | NPC190217 |
| LOTUS | LTS0034638 |
| wikiData | Q27134585 |