Epsilon-isorhodomycinone
| Internal ID | c06b9377-a2db-4246-bce6-f3b35f766353 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl (1R,2R,4S)-2-ethyl-2,4,5,7,10,12-hexahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O10/c1-3-22(31)6-9(25)12-13(16(22)21(30)32-2)20(29)15-14(19(12)28)17(26)10-7(23)4-5-8(24)11(10)18(15)27/h4-5,9,16,23-25,28-29,31H,3,6H2,1-2H3/t9-,16-,22+/m0/s1 |
| InChI Key | CIXXANXJCSBTFL-ACHUOPHGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H20O10 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| Epsilon-isorhodomycinone |
| 1,11-Dihydroxyaklavinone |
| DTXSID00943544 |
| 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,10,12-hexahydroxy-6,11-dioxo-, methyl ester, (1R-(1alpha,2beta,4beta))- |
| Methyl 2-ethyl-2,4,5,7,10,12-hexahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.7507 | 75.07% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6924 | 69.24% |
| OATP2B1 inhibitior | + | 0.5803 | 58.03% |
| OATP1B1 inhibitior | + | 0.9471 | 94.71% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6533 | 65.33% |
| P-glycoprotein inhibitior | - | 0.7434 | 74.34% |
| P-glycoprotein substrate | - | 0.5951 | 59.51% |
| CYP3A4 substrate | + | 0.5748 | 57.48% |
| 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 | - | 0.7878 | 78.78% |
| 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 | - | 0.7588 | 75.88% |
| Skin irritation | - | 0.7315 | 73.15% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | + | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4899 | 48.99% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | - | 0.5526 | 55.26% |
| skin sensitisation | - | 0.9099 | 90.99% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5221 | 52.21% |
| Acute Oral Toxicity (c) | III | 0.5643 | 56.43% |
| Estrogen receptor binding | + | 0.8833 | 88.33% |
| Androgen receptor binding | + | 0.6835 | 68.35% |
| Thyroid receptor binding | - | 0.5857 | 58.57% |
| Glucocorticoid receptor binding | + | 0.8737 | 87.37% |
| Aromatase binding | + | 0.6406 | 64.06% |
| PPAR gamma | + | 0.8138 | 81.38% |
| Honey bee toxicity | - | 0.8824 | 88.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 | 99.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.69% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.22% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.23% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.15% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.87% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.26% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.05% | 94.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.21% | 80.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.08% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 167973 |
| LOTUS | LTS0030384 |
| wikiData | Q82920664 |