4-(4,5-Dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
| Internal ID | 205d840e-3344-417f-ba35-736e83608f62 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O12/c1-9-19(29)23(33)24(37-4)26(38-9)39-15-8-27(2,35)25(34)13-7-12-18(22(32)17(13)15)21(31)16-11(20(12)30)5-10(36-3)6-14(16)28/h5-7,9,15,19,23-24,26,28-29,32-33,35H,8H2,1-4H3 |
| InChI Key | AQFADKCFMXAMRX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O12 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8130 | 81.30% |
| Caco-2 | - | 0.7811 | 78.11% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5605 | 56.05% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7537 | 75.37% |
| P-glycoprotein inhibitior | - | 0.4448 | 44.48% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| 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 | - | 0.5819 | 58.19% |
| 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 | - | 0.8990 | 89.90% |
| Skin irritation | - | 0.7731 | 77.31% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5678 | 56.78% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | - | 0.9099 | 90.99% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6921 | 69.21% |
| Acute Oral Toxicity (c) | III | 0.4586 | 45.86% |
| Estrogen receptor binding | + | 0.8248 | 82.48% |
| Androgen receptor binding | + | 0.6764 | 67.64% |
| Thyroid receptor binding | + | 0.5595 | 55.95% |
| Glucocorticoid receptor binding | + | 0.7281 | 72.81% |
| Aromatase binding | + | 0.5636 | 56.36% |
| PPAR gamma | + | 0.7362 | 73.62% |
| Honey bee toxicity | - | 0.7614 | 76.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 99.60% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.98% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.65% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.13% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.08% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.92% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.38% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.24% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.21% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.50% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.52% | 96.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.79% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.75% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.27% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.63% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.31% | 91.07% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.06% | 95.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.92% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.69% | 97.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.39% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.95% | 94.73% |
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 | 85117056 |
| LOTUS | LTS0123540 |
| wikiData | Q103816345 |