3',4'-Di(beta-D-glucopyranosyloxy)-2',3,4-trihydroxychalcone
| Internal ID | fa0a8905-9e1a-445d-8b4c-3211ec8a8969 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | (E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]prop-2-en-1-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C27H32O16/c28-8-16-19(34)21(36)23(38)26(41-16)40-15-6-3-11(12(30)4-1-10-2-5-13(31)14(32)7-10)18(33)25(15)43-27-24(39)22(37)20(35)17(9-29)42-27/h1-7,16-17,19-24,26-29,31-39H,8-9H2/b4-1+/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27+/m1/s1 |
| InChI Key | WHEBILOMSWILSO-HBOATGHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O16 |
| Molecular Weight | 612.50 g/mol |
| Exact Mass | 612.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -2.94 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7592 | 75.92% |
| Caco-2 | - | 0.9309 | 93.09% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5911 | 59.11% |
| OATP2B1 inhibitior | - | 0.5649 | 56.49% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6327 | 63.27% |
| P-glycoprotein inhibitior | - | 0.6039 | 60.39% |
| P-glycoprotein substrate | - | 0.8851 | 88.51% |
| CYP3A4 substrate | + | 0.5449 | 54.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | - | 0.9018 | 90.18% |
| CYP2C9 inhibition | - | 0.9083 | 90.83% |
| CYP2C19 inhibition | - | 0.8989 | 89.89% |
| CYP2D6 inhibition | - | 0.9081 | 90.81% |
| CYP1A2 inhibition | - | 0.9443 | 94.43% |
| CYP2C8 inhibition | + | 0.6874 | 68.74% |
| CYP inhibitory promiscuity | - | 0.7050 | 70.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6943 | 69.43% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8980 | 89.80% |
| Skin irritation | - | 0.8442 | 84.42% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6907 | 69.07% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.9000 | 90.00% |
| skin sensitisation | - | 0.7982 | 79.82% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8374 | 83.74% |
| Acute Oral Toxicity (c) | III | 0.5984 | 59.84% |
| Estrogen receptor binding | + | 0.7458 | 74.58% |
| Androgen receptor binding | + | 0.5759 | 57.59% |
| Thyroid receptor binding | + | 0.5467 | 54.67% |
| Glucocorticoid receptor binding | - | 0.6240 | 62.40% |
| Aromatase binding | + | 0.5466 | 54.66% |
| PPAR gamma | + | 0.6942 | 69.42% |
| Honey bee toxicity | - | 0.7831 | 78.31% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7655 | 76.55% |
| Fish aquatic toxicity | + | 0.8644 | 86.44% |
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 | 99.19% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.93% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 95.17% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.92% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.22% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.33% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.10% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.93% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.84% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.40% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.00% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.67% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.27% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.47% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 102149400 |
| NPASS | NPC38474 |
| LOTUS | LTS0130121 |
| wikiData | Q105305250 |