Xanthorin 1-O-methyl ether 8-O-beta-D-ge
| Internal ID | 4e678c4f-5ea8-46d7-8e01-8a9787a40706 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-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/C29H34O17/c1-41-11-4-9(6-30)3-10-16(11)23(36)17-12(5-13(42-2)20(33)18(17)19(10)32)44-29-27(40)25(38)22(35)15(46-29)8-43-28-26(39)24(37)21(34)14(7-31)45-28/h3-5,14-15,21-22,24-31,33-35,37-40H,6-8H2,1-2H3 |
| InChI Key | CVDFEWWKJZDCIF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H34O17 |
| Molecular Weight | 654.60 g/mol |
| Exact Mass | 654.17959961 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -3.32 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7316 | 73.16% |
| Caco-2 | - | 0.8953 | 89.53% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4633 | 46.33% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.7577 | 75.77% |
| OATP1B3 inhibitior | + | 0.9776 | 97.76% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4811 | 48.11% |
| P-glycoprotein inhibitior | - | 0.5135 | 51.35% |
| P-glycoprotein substrate | - | 0.6286 | 62.86% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8421 | 84.21% |
| CYP3A4 inhibition | - | 0.9311 | 93.11% |
| CYP2C9 inhibition | - | 0.9167 | 91.67% |
| CYP2C19 inhibition | - | 0.9109 | 91.09% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9167 | 91.67% |
| CYP2C8 inhibition | + | 0.5347 | 53.47% |
| CYP inhibitory promiscuity | - | 0.8842 | 88.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7120 | 71.20% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.8593 | 85.93% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | + | 0.5417 | 54.17% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3618 | 36.18% |
| Micronuclear | + | 0.5933 | 59.33% |
| Hepatotoxicity | - | 0.7448 | 74.48% |
| skin sensitisation | - | 0.9107 | 91.07% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4504 | 45.04% |
| Acute Oral Toxicity (c) | III | 0.6709 | 67.09% |
| Estrogen receptor binding | + | 0.8425 | 84.25% |
| Androgen receptor binding | - | 0.6134 | 61.34% |
| Thyroid receptor binding | - | 0.5476 | 54.76% |
| Glucocorticoid receptor binding | + | 0.5510 | 55.10% |
| Aromatase binding | + | 0.6551 | 65.51% |
| PPAR gamma | + | 0.6952 | 69.52% |
| Honey bee toxicity | - | 0.7675 | 76.75% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6949 | 69.49% |
| Fish aquatic toxicity | + | 0.7401 | 74.01% |
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 | 98.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.10% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.12% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.09% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.33% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.19% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.82% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.18% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.14% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.95% | 86.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.98% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.88% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.31% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.97% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.59% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.30% | 93.18% |
| 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 | 139586243 |
| LOTUS | LTS0000362 |
| wikiData | Q77502116 |