3'-Epidaunorubicin
| Internal ID | 7ebb97db-3bbc-46f2-96f4-98fb15f75664 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (7S,9S)-9-acetyl-7-[(2R,4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14+,16-,17-,22+,27-/m0/s1 |
| InChI Key | STQGQHZAVUOBTE-GKPNIHARSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C27H29NO10 |
| Molecular Weight | 527.50 g/mol |
| Exact Mass | 527.17914612 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| 3'-epi-Daunorubicin |
| 66322-65-4 |
| 5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-xylo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7316 | 73.16% |
| Caco-2 | - | 0.8305 | 83.05% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.9143 | 91.43% |
| Subcellular localzation | Nucleus | 0.7949 | 79.49% |
| OATP2B1 inhibitior | - | 0.7608 | 76.08% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7925 | 79.25% |
| P-glycoprotein inhibitior | - | 0.6926 | 69.26% |
| P-glycoprotein substrate | + | 0.9533 | 95.33% |
| CYP3A4 substrate | + | 0.6453 | 64.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8060 | 80.60% |
| CYP3A4 inhibition | - | 0.9157 | 91.57% |
| CYP2C9 inhibition | - | 0.9448 | 94.48% |
| CYP2C19 inhibition | - | 0.9527 | 95.27% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.8777 | 87.77% |
| CYP2C8 inhibition | - | 0.9470 | 94.70% |
| CYP inhibitory promiscuity | - | 0.9543 | 95.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5598 | 55.98% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | - | 0.8003 | 80.03% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | + | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5964 | 59.64% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.9500 | 95.00% |
| skin sensitisation | - | 0.8821 | 88.21% |
| Respiratory toxicity | + | 0.9889 | 98.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5573 | 55.73% |
| Acute Oral Toxicity (c) | II | 0.7589 | 75.89% |
| Estrogen receptor binding | + | 0.8953 | 89.53% |
| Androgen receptor binding | + | 0.8697 | 86.97% |
| Thyroid receptor binding | + | 0.5145 | 51.45% |
| Glucocorticoid receptor binding | + | 0.8951 | 89.51% |
| Aromatase binding | + | 0.8314 | 83.14% |
| PPAR gamma | + | 0.8707 | 87.07% |
| Honey bee toxicity | - | 0.6604 | 66.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8399 | 83.99% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
631 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.66% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.41% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.47% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.41% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.67% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.57% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.47% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.22% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.44% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.20% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.16% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.95% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.70% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.83% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.98% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.75% | 95.93% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.11% | 94.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.50% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.11% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.89% | 94.42% |
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| PubChem | 125250 |
| LOTUS | LTS0136553 |
| wikiData | Q105260498 |