7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
| Internal ID | 903d162c-a1aa-49f4-90ac-a98140605e25 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33NO10/c1-5-28(37)10-15(39-16-9-13(29(3)4)22(31)11(2)38-16)18-21(27(28)36)26(35)19-20(25(18)34)24(33)17-12(23(19)32)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-31,34-37H,5,9-10H2,1-4H3 |
| InChI Key | HINUXGZHCXYZMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H33NO10 |
| Molecular Weight | 543.60 g/mol |
| Exact Mass | 543.21044625 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/acce7080-861c-11ee-9c08-db7f27168824.jpg "2D Structure of 7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7069 | 70.69% |
| Caco-2 | - | 0.8185 | 81.85% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.3629 | 36.29% |
| OATP2B1 inhibitior | - | 0.7280 | 72.80% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7223 | 72.23% |
| P-glycoprotein inhibitior | - | 0.4765 | 47.65% |
| P-glycoprotein substrate | + | 0.8041 | 80.41% |
| CYP3A4 substrate | + | 0.6928 | 69.28% |
| CYP2C9 substrate | - | 0.8370 | 83.70% |
| CYP2D6 substrate | - | 0.7744 | 77.44% |
| CYP3A4 inhibition | - | 0.8315 | 83.15% |
| CYP2C9 inhibition | - | 0.8508 | 85.08% |
| CYP2C19 inhibition | - | 0.8716 | 87.16% |
| CYP2D6 inhibition | - | 0.8447 | 84.47% |
| CYP1A2 inhibition | + | 0.5117 | 51.17% |
| CYP2C8 inhibition | - | 0.8209 | 82.09% |
| CYP inhibitory promiscuity | - | 0.9097 | 90.97% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6090 | 60.90% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | - | 0.7976 | 79.76% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | + | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6279 | 62.79% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7913 | 79.13% |
| Acute Oral Toxicity (c) | III | 0.4595 | 45.95% |
| Estrogen receptor binding | + | 0.8327 | 83.27% |
| Androgen receptor binding | + | 0.6925 | 69.25% |
| Thyroid receptor binding | + | 0.5907 | 59.07% |
| Glucocorticoid receptor binding | + | 0.7942 | 79.42% |
| Aromatase binding | + | 0.7746 | 77.46% |
| PPAR gamma | + | 0.8068 | 80.68% |
| Honey bee toxicity | - | 0.7733 | 77.33% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9252 | 92.52% |
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 | 99.08% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.61% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.21% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.92% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.91% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.55% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.86% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 90.11% | 96.37% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.21% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.33% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.02% | 85.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.77% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.42% | 93.03% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.47% | 95.64% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.15% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.04% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.71% | 96.21% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.69% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.81% | 90.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.02% | 97.50% |
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 | 14253283 |
| LOTUS | LTS0054253 |
| wikiData | Q105028929 |