6,9-dihydroxy-9-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione
| Internal ID | 65ab6ad6-8601-4431-8590-4a694adfcc50 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 6,9-dihydroxy-9-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O9/c1-10-18(26)22(30)23(31)24(33-10)34-15-9-25(2,32)8-11-7-14-17(21(29)16(11)15)20(28)13-6-4-3-5-12(13)19(14)27/h3-7,10,15,18,22-24,26,29-32H,8-9H2,1-2H3 |
| InChI Key | FKLXDCWARCYSKD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O9 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6794 | 67.94% |
| Caco-2 | - | 0.7557 | 75.57% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5821 | 58.21% |
| OATP2B1 inhibitior | - | 0.7104 | 71.04% |
| OATP1B1 inhibitior | + | 0.8838 | 88.38% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7254 | 72.54% |
| P-glycoprotein inhibitior | - | 0.6529 | 65.29% |
| P-glycoprotein substrate | - | 0.5360 | 53.60% |
| CYP3A4 substrate | + | 0.6601 | 66.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.7819 | 78.19% |
| CYP2C9 inhibition | - | 0.9433 | 94.33% |
| CYP2C19 inhibition | - | 0.9310 | 93.10% |
| CYP2D6 inhibition | - | 0.8827 | 88.27% |
| CYP1A2 inhibition | - | 0.6451 | 64.51% |
| CYP2C8 inhibition | - | 0.7197 | 71.97% |
| CYP inhibitory promiscuity | - | 0.9620 | 96.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8935 | 89.35% |
| Skin irritation | - | 0.7417 | 74.17% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | + | 0.8463 | 84.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4796 | 47.96% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.7343 | 73.43% |
| skin sensitisation | - | 0.8836 | 88.36% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4534 | 45.34% |
| Acute Oral Toxicity (c) | III | 0.4104 | 41.04% |
| Estrogen receptor binding | + | 0.6843 | 68.43% |
| Androgen receptor binding | + | 0.6505 | 65.05% |
| Thyroid receptor binding | + | 0.5470 | 54.70% |
| Glucocorticoid receptor binding | + | 0.7009 | 70.09% |
| Aromatase binding | + | 0.6458 | 64.58% |
| PPAR gamma | + | 0.8034 | 80.34% |
| Honey bee toxicity | - | 0.7593 | 75.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 | 99.79% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.73% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.22% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.42% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.13% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.63% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.57% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.53% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.39% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.75% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.41% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.69% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.47% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.20% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.49% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.30% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.22% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.24% | 96.38% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.01% | 83.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.37% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.17% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162842041 |
| LOTUS | LTS0115239 |
| wikiData | Q104996684 |