[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | e6e62b29-50a5-44b8-b2ac-fe08e7ee73dc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H32O12/c1-13-8-20(38-3)24(27-23(13)19(34)11-16(39-27)9-14(2)31)28-29(26(37)25(36)21(12-30)40-28)41-22(35)7-5-15-4-6-17(32)18(33)10-15/h4-8,10-11,14,21,25-26,28-33,36-37H,9,12H2,1-3H3/b7-5+/t14-,21-,25-,26+,28+,29-/m1/s1 |
| InChI Key | DWFAOPWLORYRCM-IZZWGAOPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H32O12 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| orb2893507 |
![2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b1e1c020-8698-11ee-ab71-19eafd45aa62.jpg "2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6360 | 63.60% |
| Caco-2 | - | 0.8395 | 83.95% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4375 | 43.75% |
| OATP2B1 inhibitior | - | 0.7181 | 71.81% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | + | 0.7331 | 73.31% |
| P-glycoprotein substrate | - | 0.5193 | 51.93% |
| CYP3A4 substrate | + | 0.6593 | 65.93% |
| CYP2C9 substrate | - | 0.6024 | 60.24% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8473 | 84.73% |
| CYP2C9 inhibition | - | 0.9334 | 93.34% |
| CYP2C19 inhibition | - | 0.9513 | 95.13% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.9103 | 91.03% |
| CYP2C8 inhibition | + | 0.6670 | 66.70% |
| CYP inhibitory promiscuity | - | 0.9134 | 91.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6448 | 64.48% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9225 | 92.25% |
| Skin irritation | - | 0.8307 | 83.07% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.5118 | 51.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8706 | 87.06% |
| Micronuclear | + | 0.5874 | 58.74% |
| Hepatotoxicity | - | 0.7342 | 73.42% |
| skin sensitisation | - | 0.9022 | 90.22% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9670 | 96.70% |
| Acute Oral Toxicity (c) | III | 0.5886 | 58.86% |
| Estrogen receptor binding | + | 0.8148 | 81.48% |
| Androgen receptor binding | + | 0.7855 | 78.55% |
| Thyroid receptor binding | + | 0.5355 | 53.55% |
| Glucocorticoid receptor binding | + | 0.7218 | 72.18% |
| Aromatase binding | - | 0.5317 | 53.17% |
| PPAR gamma | + | 0.7193 | 71.93% |
| Honey bee toxicity | - | 0.7253 | 72.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9369 | 93.69% |
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 | 99.65% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.82% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.52% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.48% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.75% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.78% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.38% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.69% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.46% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.62% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 89.60% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.43% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.11% | 89.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.24% | 96.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.46% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.32% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.08% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.93% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.76% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.03% | 92.62% |
| PubChem | 14542263 |
| LOTUS | LTS0269979 |
| wikiData | Q104990507 |