[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] (E)-3-phenylprop-2-enoate
| Internal ID | af9d41b3-8adb-466a-831b-efd76da3250d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H38O15/c1-15-10-20(47-34-30(44)28(42)26(40)22(14-36)48-34)25(31-24(15)19(38)12-18(45-31)11-16(2)37)32-33(29(43)27(41)21(13-35)46-32)49-23(39)9-8-17-6-4-3-5-7-17/h3-10,12,21-22,26-30,32-36,40-44H,11,13-14H2,1-2H3/b9-8+/t21-,22-,26+,27+,28+,29+,30-,32+,33-,34-/m1/s1 |
| InChI Key | QOGNEZKTQHDWEZ-AFSGYVFKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H38O15 |
| Molecular Weight | 686.70 g/mol |
| Exact Mass | 686.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.81 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/db0482f0-8593-11ee-bf3f-eb23a77cb5cb.jpg "2D Structure of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] (E)-3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8850 | 88.50% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6044 | 60.44% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8675 | 86.75% |
| OATP1B3 inhibitior | + | 0.9691 | 96.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8960 | 89.60% |
| P-glycoprotein inhibitior | + | 0.6524 | 65.24% |
| P-glycoprotein substrate | - | 0.5927 | 59.27% |
| CYP3A4 substrate | + | 0.6485 | 64.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8765 | 87.65% |
| CYP3A4 inhibition | - | 0.9058 | 90.58% |
| CYP2C9 inhibition | - | 0.8726 | 87.26% |
| CYP2C19 inhibition | - | 0.8836 | 88.36% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.8777 | 87.77% |
| CYP2C8 inhibition | + | 0.7213 | 72.13% |
| CYP inhibitory promiscuity | - | 0.7725 | 77.25% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6755 | 67.55% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9301 | 93.01% |
| Skin irritation | - | 0.8456 | 84.56% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.5455 | 54.55% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7913 | 79.13% |
| Micronuclear | + | 0.6074 | 60.74% |
| Hepatotoxicity | - | 0.7341 | 73.41% |
| skin sensitisation | - | 0.8878 | 88.78% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9235 | 92.35% |
| Acute Oral Toxicity (c) | III | 0.5652 | 56.52% |
| Estrogen receptor binding | + | 0.8361 | 83.61% |
| Androgen receptor binding | + | 0.7479 | 74.79% |
| Thyroid receptor binding | - | 0.5088 | 50.88% |
| Glucocorticoid receptor binding | + | 0.6125 | 61.25% |
| Aromatase binding | - | 0.5100 | 51.00% |
| PPAR gamma | + | 0.7036 | 70.36% |
| Honey bee toxicity | - | 0.7190 | 71.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9720 | 97.20% |
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 | 98.97% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.70% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.20% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.45% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.00% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.99% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.41% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.95% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.54% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.50% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.28% | 97.36% |
| CHEMBL5028 | O14672 | ADAM10 | 81.18% | 97.50% |
| PubChem | 154496138 |
| LOTUS | LTS0103398 |
| wikiData | Q105224887 |