9-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
| Internal ID | 590f7bdc-3867-43c6-8131-d1229972448c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 9-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O14/c1-8-16(26)19(29)21(31)24(37-8)36-7-13-17(27)20(30)22(32)25(39-13)38-12-5-11(34-2)4-9-3-10-6-35-23(33)15(10)18(28)14(9)12/h3-5,8,13,16-17,19-22,24-32H,6-7H2,1-2H3 |
| InChI Key | HUXKHULMBDJMSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O14 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.75 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 9-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/7358d160-8600-11ee-b05d-5d4dc618fc15.jpg "2D Structure of 9-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4671 | 46.71% |
| Caco-2 | - | 0.8742 | 87.42% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6788 | 67.88% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8419 | 84.19% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5746 | 57.46% |
| P-glycoprotein inhibitior | - | 0.7679 | 76.79% |
| P-glycoprotein substrate | - | 0.5647 | 56.47% |
| CYP3A4 substrate | + | 0.6165 | 61.65% |
| CYP2C9 substrate | - | 0.8261 | 82.61% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.8003 | 80.03% |
| CYP2C9 inhibition | - | 0.8007 | 80.07% |
| CYP2C19 inhibition | - | 0.6597 | 65.97% |
| CYP2D6 inhibition | - | 0.8682 | 86.82% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | - | 0.5733 | 57.33% |
| CYP inhibitory promiscuity | - | 0.5344 | 53.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9277 | 92.77% |
| Skin irritation | - | 0.8389 | 83.89% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3906 | 39.06% |
| Micronuclear | + | 0.6933 | 69.33% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7920 | 79.20% |
| Acute Oral Toxicity (c) | III | 0.7589 | 75.89% |
| Estrogen receptor binding | + | 0.8148 | 81.48% |
| Androgen receptor binding | - | 0.5617 | 56.17% |
| Thyroid receptor binding | + | 0.5298 | 52.98% |
| Glucocorticoid receptor binding | + | 0.5789 | 57.89% |
| Aromatase binding | + | 0.5928 | 59.28% |
| PPAR gamma | + | 0.7270 | 72.70% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6849 | 68.49% |
| Fish aquatic toxicity | + | 0.8334 | 83.34% |
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 | 99.76% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.73% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.07% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.28% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.95% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.13% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.25% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.05% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.97% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.49% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.34% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.81% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.34% | 99.15% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 83.23% | 98.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.23% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.36% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.48% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.43% | 96.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.10% | 92.38% |
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 | 162987341 |
| LOTUS | LTS0065556 |
| wikiData | Q105034105 |