5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | ea660d34-0781-412e-9619-8218b244f457 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O12/c1-31-15-4-9(3-13(26)22(15)32-2)11-8-33-14-6-10(5-12(25)17(14)18(11)27)34-23-21(30)20(29)19(28)16(7-24)35-23/h3-6,8,16,19-21,23-26,28-30H,7H2,1-2H3/t16-,19-,20+,21-,23-/m0/s1 |
| InChI Key | MMXONNAQYTURLK-QRDGOAKLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H24O12 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/91ceb360-85d5-11ee-a065-a11dbc98d5c1.jpg "2D Structure of 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5074 | 50.74% |
| Caco-2 | - | 0.8655 | 86.55% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6238 | 62.38% |
| OATP2B1 inhibitior | - | 0.5587 | 55.87% |
| OATP1B1 inhibitior | + | 0.9451 | 94.51% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5710 | 57.10% |
| P-glycoprotein inhibitior | - | 0.5775 | 57.75% |
| P-glycoprotein substrate | - | 0.7477 | 74.77% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 0.8485 | 84.85% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.8862 | 88.62% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.9329 | 93.29% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.9089 | 90.89% |
| CYP2C8 inhibition | + | 0.6916 | 69.16% |
| CYP inhibitory promiscuity | - | 0.7195 | 71.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | - | 0.8305 | 83.05% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4160 | 41.60% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9389 | 93.89% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5929 | 59.29% |
| Acute Oral Toxicity (c) | III | 0.6799 | 67.99% |
| Estrogen receptor binding | + | 0.8027 | 80.27% |
| Androgen receptor binding | - | 0.5148 | 51.48% |
| Thyroid receptor binding | + | 0.5630 | 56.30% |
| Glucocorticoid receptor binding | + | 0.6580 | 65.80% |
| Aromatase binding | + | 0.5919 | 59.19% |
| PPAR gamma | + | 0.7203 | 72.03% |
| Honey bee toxicity | - | 0.7462 | 74.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.7522 | 75.22% |
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 | 98.49% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.64% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.31% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.47% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.10% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.78% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.77% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.30% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.50% | 92.98% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.77% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.92% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.75% | 99.15% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.73% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.80% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.03% | 95.89% |
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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| There are no matching plants. |
| PubChem | 162859558 |
| LOTUS | LTS0051318 |
| wikiData | Q105168177 |