7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 099b6b52-ab36-40e4-88ff-ea10f31e7133 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O12/c1-30-15-2-9(3-16-22(15)33-8-32-16)11-7-31-13-5-12(25)14(4-10(13)18(11)26)34-23-21(29)20(28)19(27)17(6-24)35-23/h2-5,7,17,19-21,23-25,27-29H,6,8H2,1H3/t17-,19-,20+,21+,23-/m1/s1 |
| InChI Key | LNXLTXHTVNCJBX-ZNCFPDGUSA-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) | 174.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.08 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/6e88e4c0-8618-11ee-bf85-c967d483c26b.jpg "2D Structure of 7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6191 | 61.91% |
| Caco-2 | - | 0.9038 | 90.38% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6374 | 63.74% |
| OATP2B1 inhibitior | - | 0.5646 | 56.46% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9728 | 97.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5938 | 59.38% |
| P-glycoprotein inhibitior | - | 0.5085 | 50.85% |
| P-glycoprotein substrate | - | 0.6904 | 69.04% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | - | 0.5836 | 58.36% |
| CYP2C9 inhibition | - | 0.7784 | 77.84% |
| CYP2C19 inhibition | - | 0.7015 | 70.15% |
| CYP2D6 inhibition | - | 0.8616 | 86.16% |
| CYP1A2 inhibition | - | 0.9048 | 90.48% |
| CYP2C8 inhibition | + | 0.4502 | 45.02% |
| CYP inhibitory promiscuity | + | 0.6208 | 62.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5596 | 55.96% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8975 | 89.75% |
| Skin irritation | - | 0.8137 | 81.37% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | + | 0.5009 | 50.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5748 | 57.48% |
| Micronuclear | + | 0.7033 | 70.33% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8847 | 88.47% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6705 | 67.05% |
| Acute Oral Toxicity (c) | III | 0.7562 | 75.62% |
| Estrogen receptor binding | + | 0.8080 | 80.80% |
| Androgen receptor binding | + | 0.5981 | 59.81% |
| Thyroid receptor binding | + | 0.5251 | 52.51% |
| Glucocorticoid receptor binding | + | 0.6767 | 67.67% |
| Aromatase binding | + | 0.5181 | 51.81% |
| PPAR gamma | + | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.6562 | 65.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.7290 | 72.90% |
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 | 99.53% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.54% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.89% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.45% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.10% | 92.62% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 90.29% | 82.67% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 89.33% | 92.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.86% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.37% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.38% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.62% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.53% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.19% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.10% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.79% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.61% | 99.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.36% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163104910 |
| LOTUS | LTS0103223 |
| wikiData | Q105154566 |