4-(4,5-Dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5-dihydroxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
| Internal ID | d7b935b3-2f96-45b8-a8e8-af19a9441b92 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5-dihydroxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30O12/c1-10-18(29)22(33)24(37-4)27(39-10)40-23-17-15(25(34)28(2,35)26(23)38-5)9-14-16(21(17)32)20(31)12-7-6-11(36-3)8-13(12)19(14)30/h6-10,18,22-24,26-27,29,32-33,35H,1-5H3 |
| InChI Key | HUVMFXSDLOUNSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H30O12 |
| Molecular Weight | 558.50 g/mol |
| Exact Mass | 558.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8492 | 84.92% |
| Caco-2 | - | 0.7759 | 77.59% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6804 | 68.04% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.8494 | 84.94% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8711 | 87.11% |
| P-glycoprotein inhibitior | + | 0.6521 | 65.21% |
| P-glycoprotein substrate | - | 0.5368 | 53.68% |
| CYP3A4 substrate | + | 0.6763 | 67.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.8960 | 89.60% |
| CYP2C9 inhibition | - | 0.9887 | 98.87% |
| CYP2C19 inhibition | - | 0.9640 | 96.40% |
| CYP2D6 inhibition | - | 0.9595 | 95.95% |
| CYP1A2 inhibition | - | 0.6323 | 63.23% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9269 | 92.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5791 | 57.91% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8868 | 88.68% |
| Skin irritation | - | 0.7599 | 75.99% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5553 | 55.53% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9310 | 93.10% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8343 | 83.43% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.8434 | 84.34% |
| Androgen receptor binding | + | 0.6305 | 63.05% |
| Thyroid receptor binding | + | 0.6139 | 61.39% |
| Glucocorticoid receptor binding | + | 0.7173 | 71.73% |
| Aromatase binding | + | 0.5445 | 54.45% |
| PPAR gamma | + | 0.7868 | 78.68% |
| Honey bee toxicity | - | 0.7561 | 75.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9544 | 95.44% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.86% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.94% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.56% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.07% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.73% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.24% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.61% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.59% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.39% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.98% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.71% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.28% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.97% | 93.40% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.68% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.07% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.02% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.51% | 91.07% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.70% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.17% | 91.19% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.89% | 86.92% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.79% | 96.67% |
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 | 162981852 |
| LOTUS | LTS0236624 |
| wikiData | Q105034070 |