beta-Rhodomycinone
| Internal ID | 7fa61d93-c0f7-43ba-9e5a-bd6b395d6e4d |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (7S,9R,10R)-9-ethyl-4,6,7,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CCC1(CC(C2=C(C1O)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]1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O |
| InChI | InChI=1S/C20H18O8/c1-2-20(28)6-9(22)11-14(19(20)27)18(26)12-13(17(11)25)16(24)10-7(15(12)23)4-3-5-8(10)21/h3-5,9,19,21-22,25-28H,2,6H2,1H3/t9-,19+,20+/m0/s1 |
| InChI Key | XGUMQVUWZOLAQN-RNFJLKLCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| 5012-65-7 |
| (7S,9R,10R)-9-ethyl-4,6,7,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| DTXSID00198214 |
| 5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,6,7,8,10,11-hexahydroxy-, (7R-(7alpha,8beta,10beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9717 | 97.17% |
| Caco-2 | - | 0.8507 | 85.07% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6281 | 62.81% |
| OATP2B1 inhibitior | - | 0.5611 | 56.11% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9691 | 96.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7882 | 78.82% |
| P-glycoprotein inhibitior | - | 0.8684 | 86.84% |
| P-glycoprotein substrate | - | 0.5416 | 54.16% |
| CYP3A4 substrate | + | 0.5759 | 57.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8050 | 80.50% |
| CYP3A4 inhibition | - | 0.7519 | 75.19% |
| CYP2C9 inhibition | - | 0.8949 | 89.49% |
| CYP2C19 inhibition | - | 0.8713 | 87.13% |
| CYP2D6 inhibition | - | 0.8703 | 87.03% |
| CYP1A2 inhibition | - | 0.6896 | 68.96% |
| CYP2C8 inhibition | - | 0.8570 | 85.70% |
| CYP inhibitory promiscuity | - | 0.9015 | 90.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8832 | 88.32% |
| Carcinogenicity (trinary) | Non-required | 0.5855 | 58.55% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.6468 | 64.68% |
| Skin irritation | - | 0.6025 | 60.25% |
| Skin corrosion | - | 0.8288 | 82.88% |
| Ames mutagenesis | + | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5358 | 53.58% |
| Micronuclear | - | 0.5582 | 55.82% |
| Hepatotoxicity | - | 0.5100 | 51.00% |
| skin sensitisation | - | 0.7519 | 75.19% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4770 | 47.70% |
| Acute Oral Toxicity (c) | III | 0.6172 | 61.72% |
| Estrogen receptor binding | + | 0.8662 | 86.62% |
| Androgen receptor binding | + | 0.6321 | 63.21% |
| Thyroid receptor binding | - | 0.5241 | 52.41% |
| Glucocorticoid receptor binding | + | 0.8911 | 89.11% |
| Aromatase binding | + | 0.6237 | 62.37% |
| PPAR gamma | + | 0.8401 | 84.01% |
| Honey bee toxicity | - | 0.9112 | 91.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.74% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.09% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.52% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.47% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.19% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.46% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.07% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.45% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.17% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.31% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.07% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.40% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.08% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.91% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.79% | 96.67% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.02% | 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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| PubChem | 145771 |
| LOTUS | LTS0166333 |
| wikiData | Q83070995 |