Epsilon-rhodomycinone
| Internal ID | 2fd4a4c2-f9a6-466a-a033-7e819652a7a1 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| SMILES (Canonical) | CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O |
| SMILES (Isomeric) | CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O |
| InChI | InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1 |
| InChI Key | PYFOXRACBORDCT-GOSXWKPOSA-N |
| Popularity | 56 references in papers |
| Molecular Formula | C22H20O9 |
| Molecular Weight | 428.40 g/mol |
| Exact Mass | 428.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| Rhodomycinone |
| 21288-60-8 |
| methyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| NSC 196524 |
| CHEBI:75291 |
| RefChem:925605 |
| Methyl (1R,2R,4S)-2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,12-pentahydroxy-6,11-dioxo-1-naphthacenecarboxylate |
| E-Rhodomycinone |
| |A-rhodomycinone |
| AC1L40QH |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.7336 | 73.36% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6924 | 69.24% |
| OATP2B1 inhibitior | - | 0.5593 | 55.93% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6541 | 65.41% |
| P-glycoprotein inhibitior | - | 0.7170 | 71.70% |
| P-glycoprotein substrate | + | 0.6378 | 63.78% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | - | 0.6517 | 65.17% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.8722 | 87.22% |
| CYP2D6 inhibition | - | 0.8188 | 81.88% |
| CYP1A2 inhibition | - | 0.7484 | 74.84% |
| CYP2C8 inhibition | - | 0.7083 | 70.83% |
| CYP inhibitory promiscuity | - | 0.7475 | 74.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.7955 | 79.55% |
| Skin irritation | - | 0.7315 | 73.15% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | + | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5982 | 59.82% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | - | 0.5100 | 51.00% |
| skin sensitisation | - | 0.9099 | 90.99% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5941 | 59.41% |
| Acute Oral Toxicity (c) | III | 0.5643 | 56.43% |
| Estrogen receptor binding | + | 0.8785 | 87.85% |
| Androgen receptor binding | + | 0.6643 | 66.43% |
| Thyroid receptor binding | - | 0.6025 | 60.25% |
| Glucocorticoid receptor binding | + | 0.8434 | 84.34% |
| Aromatase binding | + | 0.6303 | 63.03% |
| PPAR gamma | + | 0.8021 | 80.21% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 98.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.65% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.96% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.78% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.11% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.54% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.39% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.45% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.99% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.63% | 91.19% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.76% | 96.67% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.21% | 91.23% |
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 | 99207 |
| LOTUS | LTS0179152 |
| wikiData | Q27105038 |