3-(3-hydroxy-4,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 55e34e66-1fcb-4557-9b8c-cf964f3554ad |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(3-hydroxy-4,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C23H24O11/c1-30-16-6-10(5-14(25)22(16)31-2)13-9-32-15-7-11(3-4-12(15)18(13)26)33-23-21(29)20(28)19(27)17(8-24)34-23/h3-7,9,17,19-21,23-25,27-29H,8H2,1-2H3/t17-,19-,20+,21-,23-/m1/s1 |
| InChI Key | KHMSNWLFMVQHHJ-OXUVVOBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O11 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-(3-hydroxy-4,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/67d0f120-7e86-11ee-8015-253b07e12ec9.jpg "2D Structure of 3-(3-hydroxy-4,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-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 | - | 0.8526 | 85.26% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6238 | 62.38% |
| OATP2B1 inhibitior | - | 0.7039 | 70.39% |
| OATP1B1 inhibitior | + | 0.9426 | 94.26% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4616 | 46.16% |
| P-glycoprotein inhibitior | - | 0.5349 | 53.49% |
| P-glycoprotein substrate | - | 0.7774 | 77.74% |
| CYP3A4 substrate | + | 0.6591 | 65.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| 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 | + | 0.6679 | 66.79% |
| 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 | - | 0.9171 | 91.71% |
| Skin irritation | - | 0.8305 | 83.05% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4755 | 47.55% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9389 | 93.89% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7066 | 70.66% |
| Acute Oral Toxicity (c) | III | 0.6799 | 67.99% |
| Estrogen receptor binding | + | 0.7549 | 75.49% |
| Androgen receptor binding | + | 0.5415 | 54.15% |
| Thyroid receptor binding | + | 0.5499 | 54.99% |
| Glucocorticoid receptor binding | + | 0.6067 | 60.67% |
| Aromatase binding | + | 0.5231 | 52.31% |
| PPAR gamma | + | 0.6924 | 69.24% |
| Honey bee toxicity | - | 0.7884 | 78.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| 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 | 99.45% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.16% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.15% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.02% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.71% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.96% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.70% | 92.98% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.00% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.44% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.49% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.50% | 96.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.84% | 93.31% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.47% | 80.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.54% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.97% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163046254 |
| LOTUS | LTS0048785 |
| wikiData | Q105141236 |