1-Hydroxy-2,5-dimethoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
| Internal ID | edf1257a-e49e-4b1a-8eae-dad1bec78ce2 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1-hydroxy-2,5-dimethoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O16/c1-9-4-10-16(11(5-9)40-2)23(35)17-12(6-13(41-3)20(32)18(17)19(10)31)43-29-27(39)25(37)22(34)15(45-29)8-42-28-26(38)24(36)21(33)14(7-30)44-28/h4-6,14-15,21-22,24-30,32-34,36-39H,7-8H2,1-3H3 |
| InChI Key | OFCAQTJEYSFBJR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H34O16 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.18468499 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -2.50 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-2,5-dimethoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/48eeea20-8193-11ee-8cbc-69f9f7a29808.jpg "2D Structure of 1-Hydroxy-2,5-dimethoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7250 | 72.50% |
| Caco-2 | - | 0.8875 | 88.75% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4450 | 44.50% |
| OATP2B1 inhibitior | - | 0.7248 | 72.48% |
| OATP1B1 inhibitior | + | 0.8157 | 81.57% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5749 | 57.49% |
| P-glycoprotein inhibitior | - | 0.5366 | 53.66% |
| P-glycoprotein substrate | - | 0.7055 | 70.55% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.9554 | 95.54% |
| CYP2C9 inhibition | - | 0.9316 | 93.16% |
| CYP2C19 inhibition | - | 0.9322 | 93.22% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.9175 | 91.75% |
| CYP2C8 inhibition | + | 0.4612 | 46.12% |
| CYP inhibitory promiscuity | - | 0.9015 | 90.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6908 | 69.08% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9159 | 91.59% |
| Skin irritation | - | 0.8647 | 86.47% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | + | 0.5008 | 50.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3796 | 37.96% |
| Micronuclear | + | 0.5633 | 56.33% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | - | 0.9157 | 91.57% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5721 | 57.21% |
| Acute Oral Toxicity (c) | III | 0.6639 | 66.39% |
| Estrogen receptor binding | + | 0.8483 | 84.83% |
| Androgen receptor binding | - | 0.6008 | 60.08% |
| Thyroid receptor binding | - | 0.5147 | 51.47% |
| Glucocorticoid receptor binding | + | 0.5628 | 56.28% |
| Aromatase binding | + | 0.6478 | 64.78% |
| PPAR gamma | + | 0.7243 | 72.43% |
| Honey bee toxicity | - | 0.7932 | 79.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7474 | 74.74% |
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 | 98.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.65% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.11% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.00% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.00% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.05% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.11% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.21% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.10% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.56% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.94% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.84% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.92% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.65% | 93.18% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.30% | 97.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.08% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.60% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.58% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.05% | 92.50% |
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 | 85237310 |
| LOTUS | LTS0250163 |
| wikiData | Q104193313 |