Cascaroside E
| Internal ID | 6e8cfd33-2895-4272-9e4e-2a4e0f3c559e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (10R)-1,6-dihydroxy-3-methyl-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O14/c1-8-2-10-16(26-24(37)22(35)19(32)14(6-28)39-26)11-4-9(30)5-13(18(11)21(34)17(10)12(31)3-8)40-27-25(38)23(36)20(33)15(7-29)41-27/h2-5,14-16,19-20,22-33,35-38H,6-7H2,1H3/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 |
| InChI Key | VICGNLNFFZAFLT-OPEXUXIQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O14 |
| Molecular Weight | 580.50 g/mol |
| Exact Mass | 580.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -2.90 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 5 |
| UNII-70L96GE97H |
| 70L96GE97H |
| 164178-32-9 |
| 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1-(beta-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-, (9R)- |
| RefChem:31679 |
| CASCAROSIDE E (CONSTITUENT OF CASCARA SAGRADA) |
| Q27265869 |
| CASCAROSIDE E (CONSTITUENT OF CASCARA SAGRADA) [DSC] |
| 9(10H)-ANTHRACENONE, 10-.BETA.-D-GLUCOPYRANOSYL-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,8-DIHYDROXY-6-METHYL-, (9R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5372 | 53.72% |
| Caco-2 | - | 0.8930 | 89.30% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6684 | 66.84% |
| OATP2B1 inhibitior | - | 0.8481 | 84.81% |
| OATP1B1 inhibitior | + | 0.8398 | 83.98% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7369 | 73.69% |
| P-glycoprotein inhibitior | - | 0.5993 | 59.93% |
| P-glycoprotein substrate | - | 0.8445 | 84.45% |
| CYP3A4 substrate | + | 0.6116 | 61.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.9550 | 95.50% |
| CYP2C9 inhibition | - | 0.9252 | 92.52% |
| CYP2C19 inhibition | - | 0.9129 | 91.29% |
| CYP2D6 inhibition | - | 0.9613 | 96.13% |
| CYP1A2 inhibition | - | 0.8948 | 89.48% |
| CYP2C8 inhibition | + | 0.4684 | 46.84% |
| CYP inhibitory promiscuity | - | 0.6991 | 69.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6759 | 67.59% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9128 | 91.28% |
| Skin irritation | - | 0.8374 | 83.74% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | + | 0.5336 | 53.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8713 | 87.13% |
| Micronuclear | + | 0.6333 | 63.33% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9289 | 92.89% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6196 | 61.96% |
| Acute Oral Toxicity (c) | III | 0.5567 | 55.67% |
| Estrogen receptor binding | + | 0.7514 | 75.14% |
| Androgen receptor binding | + | 0.5361 | 53.61% |
| Thyroid receptor binding | - | 0.5335 | 53.35% |
| Glucocorticoid receptor binding | - | 0.4739 | 47.39% |
| Aromatase binding | - | 0.4825 | 48.25% |
| PPAR gamma | + | 0.5622 | 56.22% |
| Honey bee toxicity | - | 0.8015 | 80.15% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8024 | 80.24% |
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 | 98.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.09% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.47% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.76% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.56% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.13% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.58% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.07% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.39% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.92% | 93.18% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.46% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.84% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.66% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.36% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.55% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.27% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72941714 |
| LOTUS | LTS0195084 |
| wikiData | Q27265869 |