13-Dihydrodaunomycinone
| Internal ID | f36da84f-c370-47df-b819-d6e7b41721eb |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (7S,9S)-9-ethyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O7/c1-3-21(27)7-10-13(11(22)8-21)19(25)16-15(18(10)24)17(23)9-5-4-6-12(28-2)14(9)20(16)26/h4-6,11,22,24-25,27H,3,7-8H2,1-2H3/t11-,21-/m0/s1 |
| InChI Key | IQFGMEVOAMVELQ-MQJDWESPSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.5741 | 57.41% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7482 | 74.82% |
| OATP2B1 inhibitior | - | 0.5674 | 56.74% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6271 | 62.71% |
| P-glycoprotein inhibitior | - | 0.7096 | 70.96% |
| P-glycoprotein substrate | + | 0.6970 | 69.70% |
| CYP3A4 substrate | + | 0.6272 | 62.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7718 | 77.18% |
| CYP3A4 inhibition | - | 0.7106 | 71.06% |
| CYP2C9 inhibition | - | 0.8473 | 84.73% |
| CYP2C19 inhibition | - | 0.7290 | 72.90% |
| CYP2D6 inhibition | - | 0.7823 | 78.23% |
| CYP1A2 inhibition | - | 0.5467 | 54.67% |
| CYP2C8 inhibition | - | 0.8116 | 81.16% |
| CYP inhibitory promiscuity | - | 0.7794 | 77.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8332 | 83.32% |
| Carcinogenicity (trinary) | Non-required | 0.6739 | 67.39% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.5631 | 56.31% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | + | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3909 | 39.09% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6196 | 61.96% |
| skin sensitisation | - | 0.8903 | 89.03% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7060 | 70.60% |
| Acute Oral Toxicity (c) | III | 0.5539 | 55.39% |
| Estrogen receptor binding | + | 0.8411 | 84.11% |
| Androgen receptor binding | + | 0.6720 | 67.20% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8996 | 89.96% |
| Aromatase binding | + | 0.6721 | 67.21% |
| PPAR gamma | + | 0.8393 | 83.93% |
| Honey bee toxicity | - | 0.8145 | 81.45% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.08% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.98% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.62% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.12% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.33% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.48% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.15% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.52% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 86.52% | 94.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.02% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.80% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.69% | 97.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.14% | 96.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.51% | 93.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.49% | 95.93% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.13% | 96.00% |
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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| PubChem | 12831692 |
| LOTUS | LTS0080691 |
| wikiData | Q105117774 |