N-Acetyldaunomycin
| Internal ID | 96be80e7-adf2-487a-b75d-740dbd125942 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H31NO11/c1-11-24(33)16(30-13(3)32)8-19(40-11)41-18-10-29(38,12(2)31)9-15-21(18)28(37)23-22(26(15)35)25(34)14-6-5-7-17(39-4)20(14)27(23)36/h5-7,11,16,18-19,24,33,35,37-38H,8-10H2,1-4H3,(H,30,32)/t11?,16?,18-,19?,24?,29-/m0/s1 |
| InChI Key | UCEMIGLIQIYVAH-JEEWRSNPSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C29H31NO11 |
| Molecular Weight | 569.60 g/mol |
| Exact Mass | 569.18971080 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| N-Acetyldaunorubicin |
| CHEMBL45945 |
| SCHEMBL1399850 |
| N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]acetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6530 | 65.30% |
| Caco-2 | - | 0.8432 | 84.32% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Nucleus | 0.5775 | 57.75% |
| OATP2B1 inhibitior | + | 0.5308 | 53.08% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9243 | 92.43% |
| P-glycoprotein inhibitior | + | 0.9038 | 90.38% |
| P-glycoprotein substrate | + | 0.9343 | 93.43% |
| CYP3A4 substrate | + | 0.6914 | 69.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.9458 | 94.58% |
| CYP2C9 inhibition | - | 0.8989 | 89.89% |
| CYP2C19 inhibition | - | 0.9488 | 94.88% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | + | 0.5496 | 54.96% |
| CYP2C8 inhibition | - | 0.8302 | 83.02% |
| CYP inhibitory promiscuity | - | 0.8996 | 89.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5960 | 59.60% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | - | 0.8019 | 80.19% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | + | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4416 | 44.16% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.8198 | 81.98% |
| skin sensitisation | - | 0.8969 | 89.69% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6211 | 62.11% |
| Acute Oral Toxicity (c) | II | 0.4892 | 48.92% |
| Estrogen receptor binding | + | 0.8349 | 83.49% |
| Androgen receptor binding | + | 0.8447 | 84.47% |
| Thyroid receptor binding | - | 0.5174 | 51.74% |
| Glucocorticoid receptor binding | + | 0.8464 | 84.64% |
| Aromatase binding | + | 0.7574 | 75.74% |
| PPAR gamma | + | 0.7895 | 78.95% |
| Honey bee toxicity | - | 0.6564 | 65.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8711 | 87.11% |
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 | 99.67% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.44% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.95% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.02% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.45% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.33% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.75% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.42% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.64% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.54% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.47% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.34% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.07% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.52% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.74% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.49% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.20% | 96.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.56% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.50% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.37% | 93.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.14% | 100.00% |
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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| There are no matching plants. |
| PubChem | 24191042 |
| LOTUS | LTS0014232 |
| wikiData | Q105269846 |