4-(4,5-Dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
| Internal ID | f9965449-d296-4320-9065-d8d1fe822121 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC(C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5)OC)(C)O)OC)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CC(C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5)OC)(C)O)OC)O)O |
| InChI | InChI=1S/C27H28O11/c1-10-19(28)23(32)24(36-4)26(37-10)38-16-9-27(2,34)25(33)15-8-14-18(22(31)17(15)16)21(30)12-6-5-11(35-3)7-13(12)20(14)29/h5-8,10,16,19,23-24,26,28,31-32,34H,9H2,1-4H3 |
| InChI Key | LVKODQTXFXSBRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O11 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8130 | 81.30% |
| Caco-2 | - | 0.7354 | 73.54% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5605 | 56.05% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8870 | 88.70% |
| P-glycoprotein inhibitior | + | 0.5995 | 59.95% |
| P-glycoprotein substrate | + | 0.5550 | 55.50% |
| CYP3A4 substrate | + | 0.6871 | 68.71% |
| CYP2C9 substrate | - | 0.8431 | 84.31% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.8530 | 85.30% |
| CYP2C9 inhibition | - | 0.9766 | 97.66% |
| CYP2C19 inhibition | - | 0.9572 | 95.72% |
| CYP2D6 inhibition | - | 0.8670 | 86.70% |
| CYP1A2 inhibition | - | 0.5193 | 51.93% |
| CYP2C8 inhibition | - | 0.6234 | 62.34% |
| CYP inhibitory promiscuity | - | 0.9686 | 96.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5454 | 54.54% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8938 | 89.38% |
| Skin irritation | - | 0.7731 | 77.31% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9099 | 90.99% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8209 | 82.09% |
| Acute Oral Toxicity (c) | III | 0.4586 | 45.86% |
| Estrogen receptor binding | + | 0.8265 | 82.65% |
| Androgen receptor binding | + | 0.7095 | 70.95% |
| Thyroid receptor binding | + | 0.5660 | 56.60% |
| Glucocorticoid receptor binding | + | 0.7178 | 71.78% |
| Aromatase binding | + | 0.5432 | 54.32% |
| PPAR gamma | + | 0.7466 | 74.66% |
| Honey bee toxicity | - | 0.7677 | 76.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9353 | 93.53% |
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 | 99.73% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.59% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.09% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.91% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.45% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.68% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.29% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.78% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.39% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.59% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.44% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.68% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.93% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.18% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.08% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.31% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.23% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.94% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.36% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.88% | 96.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.41% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162953487 |
| LOTUS | LTS0055246 |
| wikiData | Q105157885 |