Xanthorin 8-O-beta-D-gentiobioside
| Internal ID | 8a9ad3fa-64a1-4ba1-bbf7-4a39c8879abf |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,5-dihydroxy-2-methoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32O16/c1-8-3-9-15(10(30)4-8)22(35)16-11(5-12(40-2)19(32)17(16)18(9)31)42-28-26(39)24(37)21(34)14(44-28)7-41-27-25(38)23(36)20(33)13(6-29)43-27/h3-5,13-14,20-21,23-30,32-34,36-39H,6-7H2,1-2H3/t13-,14-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1 |
| InChI Key | VYNRRWAXYMAKIF-RSGKIRSSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H32O16 |
| Molecular Weight | 624.50 g/mol |
| Exact Mass | 624.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -2.81 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7316 | 73.16% |
| Caco-2 | - | 0.8980 | 89.80% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4633 | 46.33% |
| OATP2B1 inhibitior | - | 0.7227 | 72.27% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.9776 | 97.76% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4885 | 48.85% |
| P-glycoprotein inhibitior | - | 0.5960 | 59.60% |
| P-glycoprotein substrate | - | 0.7300 | 73.00% |
| CYP3A4 substrate | + | 0.6212 | 62.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| 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 | - | 0.5639 | 56.39% |
| CYP inhibitory promiscuity | - | 0.8842 | 88.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7120 | 71.20% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9237 | 92.37% |
| Skin irritation | - | 0.8593 | 85.93% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | + | 0.5308 | 53.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7044 | 70.44% |
| Micronuclear | + | 0.5933 | 59.33% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | - | 0.9107 | 91.07% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4754 | 47.54% |
| Acute Oral Toxicity (c) | III | 0.6709 | 67.09% |
| Estrogen receptor binding | + | 0.8275 | 82.75% |
| Androgen receptor binding | - | 0.6151 | 61.51% |
| Thyroid receptor binding | - | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | - | 0.4926 | 49.26% |
| Aromatase binding | + | 0.6037 | 60.37% |
| PPAR gamma | + | 0.7104 | 71.04% |
| Honey bee toxicity | - | 0.7886 | 78.86% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 | 99.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.62% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.58% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.58% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.42% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.35% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.47% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.90% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.60% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.83% | 86.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.75% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.85% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.81% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.96% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.96% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.83% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.23% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.02% | 90.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.03% | 93.18% |
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 | 102153710 |
| LOTUS | LTS0089665 |
| wikiData | Q77563648 |