4-O-(Glucopyranosyl)-epsilon-rhodomycinone
| Internal ID | cacc9552-1425-4d13-8f1b-8ca086c5de0a |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | methyl 2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30O14/c1-3-28(39)7-11(41-27-25(37)24(36)20(32)12(8-29)42-27)14-15(18(28)26(38)40-2)23(35)16-17(22(14)34)21(33)13-9(19(16)31)5-4-6-10(13)30/h4-6,11-12,18,20,24-25,27,29-30,32,34-37,39H,3,7-8H2,1-2H3 |
| InChI Key | BUROQAOCKUYUEW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H30O14 |
| Molecular Weight | 590.50 g/mol |
| Exact Mass | 590.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | -0.76 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 5 |
| 4-Gperd |
| methyl 2-ethyl-4-(hexopyranosyloxy)-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate |
| DTXSID10978347 |
| 4-O-(Glucopyranosyl)-epsilon-rhodomycinone |
| 5-bromo-4-chloro-2-(methylthio)-Pyrimidine |
| A8777 |
| 1-Naphthaaenecarboxylic acid, 2-ethyl-4-(beta-D-glucopyranosyloxy)-1,2,3,4,6,11-hexahydro-2,5,7,12-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-(1alpha,2beta,4beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7803 | 78.03% |
| Caco-2 | - | 0.8712 | 87.12% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4690 | 46.90% |
| OATP2B1 inhibitior | - | 0.7214 | 72.14% |
| OATP1B1 inhibitior | + | 0.8631 | 86.31% |
| OATP1B3 inhibitior | + | 0.9593 | 95.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8159 | 81.59% |
| P-glycoprotein inhibitior | - | 0.5233 | 52.33% |
| P-glycoprotein substrate | + | 0.6263 | 62.63% |
| CYP3A4 substrate | + | 0.6860 | 68.60% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.8013 | 80.13% |
| CYP2C9 inhibition | - | 0.9343 | 93.43% |
| CYP2C19 inhibition | - | 0.9242 | 92.42% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.6829 | 68.29% |
| CYP2C8 inhibition | - | 0.6215 | 62.15% |
| CYP inhibitory promiscuity | - | 0.9291 | 92.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7191 | 71.91% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.7981 | 79.81% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | + | 0.9435 | 94.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4200 | 42.00% |
| Micronuclear | - | 0.5267 | 52.67% |
| Hepatotoxicity | - | 0.6416 | 64.16% |
| skin sensitisation | - | 0.9040 | 90.40% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6401 | 64.01% |
| Acute Oral Toxicity (c) | III | 0.6602 | 66.02% |
| Estrogen receptor binding | + | 0.8626 | 86.26% |
| Androgen receptor binding | + | 0.7177 | 71.77% |
| Thyroid receptor binding | - | 0.5203 | 52.03% |
| Glucocorticoid receptor binding | + | 0.7632 | 76.32% |
| Aromatase binding | + | 0.7150 | 71.50% |
| PPAR gamma | + | 0.7873 | 78.73% |
| Honey bee toxicity | - | 0.7800 | 78.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8846 | 88.46% |
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 | 99.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.62% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.91% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.63% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.33% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.15% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.09% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.88% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.06% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.91% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.97% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.96% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.49% | 95.83% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.89% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.53% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 124940 |
| LOTUS | LTS0154114 |
| wikiData | Q82963700 |