[(2R,3S,4R,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 4d7e3a84-1162-4082-8d3b-b7edb2cfa61c |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid C-glycosides |
| IUPAC Name | [(2R,3S,4R,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O12/c1-8(24)33-7-15-19(29)21(31)22(32)23(35-15)16-13(27)5-14-17(20(16)30)18(28)10(6-34-14)9-2-3-11(25)12(26)4-9/h2-6,15,19,21-23,25-27,29-32H,7H2,1H3/t15-,19-,21+,22-,23+/m1/s1 |
| InChI Key | ZIKWNNIZDCRJGO-IBUWVLCJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H22O12 |
| Molecular Weight | 490.40 g/mol |
| Exact Mass | 490.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.37 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9bb2d5c0-827c-11ee-b118-edf8cf55b35d.jpg "2D Structure of [(2R,3S,4R,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5759 | 57.59% |
| Caco-2 | - | 0.9209 | 92.09% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6926 | 69.26% |
| OATP2B1 inhibitior | - | 0.5419 | 54.19% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7757 | 77.57% |
| P-glycoprotein inhibitior | - | 0.4733 | 47.33% |
| P-glycoprotein substrate | - | 0.7992 | 79.92% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.9505 | 95.05% |
| CYP2C9 inhibition | - | 0.9129 | 91.29% |
| CYP2C19 inhibition | - | 0.9233 | 92.33% |
| CYP2D6 inhibition | - | 0.9603 | 96.03% |
| CYP1A2 inhibition | - | 0.8935 | 89.35% |
| CYP2C8 inhibition | + | 0.7229 | 72.29% |
| CYP inhibitory promiscuity | - | 0.8491 | 84.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7134 | 71.34% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8615 | 86.15% |
| Skin irritation | - | 0.8133 | 81.33% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | + | 0.5517 | 55.17% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6584 | 65.84% |
| Micronuclear | + | 0.5892 | 58.92% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9339 | 93.39% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7860 | 78.60% |
| Acute Oral Toxicity (c) | III | 0.5815 | 58.15% |
| Estrogen receptor binding | + | 0.7297 | 72.97% |
| Androgen receptor binding | + | 0.7122 | 71.22% |
| Thyroid receptor binding | - | 0.5349 | 53.49% |
| Glucocorticoid receptor binding | + | 0.6452 | 64.52% |
| Aromatase binding | - | 0.5961 | 59.61% |
| PPAR gamma | + | 0.5722 | 57.22% |
| Honey bee toxicity | - | 0.7639 | 76.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9613 | 96.13% |
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 | 99.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.07% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.36% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.41% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.88% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.61% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.50% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.32% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.97% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.97% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.65% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.76% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.09% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.25% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.22% | 83.00% |
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 | 162882200 |
| LOTUS | LTS0059827 |
| wikiData | Q105376419 |