2-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
| Internal ID | 19b096ce-d932-4233-9bd7-ea9635bfee2f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 2-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O12/c1-31-15-3-9(13-7-12(27)18-11(26)5-10(25)6-14(18)33-13)4-16(32-2)22(15)35-23-21(30)20(29)19(28)17(8-24)34-23/h3-7,17,19-21,23-26,28-30H,8H2,1-2H3/t17-,19-,20+,21-,23-/m1/s1 |
| InChI Key | NNPNGGZYCSGJIQ-OXUVVOBNSA-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 2-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/999f0f10-8042-11ee-95e8-c974351b8cbd.jpg "2D Structure of 2-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5074 | 50.74% |
| Caco-2 | - | 0.8430 | 84.30% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6238 | 62.38% |
| OATP2B1 inhibitior | - | 0.5633 | 56.33% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7348 | 73.48% |
| P-glycoprotein inhibitior | + | 0.6375 | 63.75% |
| P-glycoprotein substrate | - | 0.6620 | 66.20% |
| CYP3A4 substrate | + | 0.5986 | 59.86% |
| 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 | + | 0.7071 | 70.71% |
| CYP inhibitory promiscuity | - | 0.7195 | 71.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.8305 | 83.05% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4898 | 48.98% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9389 | 93.89% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7777 | 77.77% |
| Acute Oral Toxicity (c) | III | 0.6799 | 67.99% |
| Estrogen receptor binding | + | 0.7951 | 79.51% |
| Androgen receptor binding | + | 0.6081 | 60.81% |
| Thyroid receptor binding | + | 0.6286 | 62.86% |
| Glucocorticoid receptor binding | + | 0.7304 | 73.04% |
| Aromatase binding | + | 0.5669 | 56.69% |
| PPAR gamma | + | 0.7887 | 78.87% |
| Honey bee toxicity | - | 0.7048 | 70.48% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7249 | 72.49% |
| 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 | 98.93% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.23% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.69% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.05% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.04% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.28% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 89.96% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.74% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.07% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.90% | 96.21% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.51% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.54% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.80% | 97.09% |
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 | 162924758 |
| LOTUS | LTS0001384 |
| wikiData | Q105182238 |