7-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
| Internal ID | 530a34cc-7c03-44f0-be2e-56768836b0f4 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC |
| SMILES (Isomeric) | COC1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC |
| InChI | InChI=1S/C24H26O11/c1-30-15-8-18(32-3)17(31-2)7-13(15)14-10-33-16-6-11(4-5-12(16)20(14)26)34-24-23(29)22(28)21(27)19(9-25)35-24/h4-8,10,19,21-25,27-29H,9H2,1-3H3 |
| InChI Key | UWRBYNRWXBTIBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O11 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 7-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-345-trihydroxy-6-hydroxymethyloxan-2-yloxy-3-245-trimethoxyphenylchromen-4-one.jpg "2D Structure of 7-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5088 | 50.88% |
| Caco-2 | - | 0.7707 | 77.07% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6030 | 60.30% |
| OATP2B1 inhibitior | - | 0.8457 | 84.57% |
| OATP1B1 inhibitior | + | 0.9229 | 92.29% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6888 | 68.88% |
| P-glycoprotein inhibitior | + | 0.6470 | 64.70% |
| P-glycoprotein substrate | - | 0.7785 | 77.85% |
| CYP3A4 substrate | + | 0.6430 | 64.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.9371 | 93.71% |
| CYP2C9 inhibition | - | 0.9410 | 94.10% |
| CYP2C19 inhibition | - | 0.9438 | 94.38% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9134 | 91.34% |
| CYP2C8 inhibition | - | 0.5749 | 57.49% |
| CYP inhibitory promiscuity | - | 0.7474 | 74.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7050 | 70.50% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9199 | 91.99% |
| Skin irritation | - | 0.8406 | 84.06% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3889 | 38.89% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | - | 0.9409 | 94.09% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6620 | 66.20% |
| Acute Oral Toxicity (c) | III | 0.6685 | 66.85% |
| Estrogen receptor binding | + | 0.7967 | 79.67% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | + | 0.5737 | 57.37% |
| Glucocorticoid receptor binding | + | 0.7068 | 70.68% |
| Aromatase binding | - | 0.5137 | 51.37% |
| PPAR gamma | + | 0.7080 | 70.80% |
| Honey bee toxicity | - | 0.8013 | 80.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.7605 | 76.05% |
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 | 99.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.67% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.40% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.67% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.14% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.78% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.20% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.37% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.50% | 97.36% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.41% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.25% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.12% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.34% | 93.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.52% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.16% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.54% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.33% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162874120 |
| LOTUS | LTS0038530 |
| wikiData | Q105280515 |