11-Hydroxy-aclacinomycin X
| Internal ID | 7dd9df06-2e11-4e80-b2eb-acb089cef8ca |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | methyl (2R,4S)-4-[5-[5-[(3-amino-6-methyl-5-oxo-2H-pyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| SMILES (Canonical) | CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(=CC(=O)C(O7)C)N)O)N(C)C)O |
| SMILES (Isomeric) | CC[C@]1(C[C@@H](C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(=CC(=O)C(O7)C)N)O)N(C)C)O |
| InChI | InChI=1S/C42H52N2O16/c1-8-42(53)15-25(29-30(33(42)40(52)54-7)37(51)31-32(36(29)50)35(49)28-19(34(31)48)10-9-11-22(28)45)58-26-13-21(44(5)6)38(17(3)55-26)59-27-14-24(47)39(18(4)56-27)60-41-20(43)12-23(46)16(2)57-41/h9-12,16-18,21,24-27,33,38-39,41,45,47,50-51,53H,8,13-15,43H2,1-7H3/t16?,17?,18?,21?,24?,25-,26?,27?,33?,38?,39?,41?,42+/m0/s1 |
| InChI Key | LPFZXQBRNYTAKP-WFSPYIGVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H52N2O16 |
| Molecular Weight | 840.90 g/mol |
| Exact Mass | 840.33168358 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8670 | 86.70% |
| Caco-2 | - | 0.8669 | 86.69% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4845 | 48.45% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8150 | 81.50% |
| P-glycoprotein inhibitior | + | 0.7500 | 75.00% |
| P-glycoprotein substrate | + | 0.8853 | 88.53% |
| CYP3A4 substrate | + | 0.7355 | 73.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7523 | 75.23% |
| CYP2C9 inhibition | - | 0.8328 | 83.28% |
| CYP2C19 inhibition | - | 0.8081 | 80.81% |
| CYP2D6 inhibition | - | 0.8239 | 82.39% |
| CYP1A2 inhibition | - | 0.6586 | 65.86% |
| CYP2C8 inhibition | + | 0.4950 | 49.50% |
| CYP inhibitory promiscuity | - | 0.7626 | 76.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4999 | 49.99% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9076 | 90.76% |
| Skin irritation | - | 0.7819 | 78.19% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | + | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4682 | 46.82% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8581 | 85.81% |
| Respiratory toxicity | + | 0.9778 | 97.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7850 | 78.50% |
| Acute Oral Toxicity (c) | III | 0.4769 | 47.69% |
| Estrogen receptor binding | + | 0.8686 | 86.86% |
| Androgen receptor binding | + | 0.8049 | 80.49% |
| Thyroid receptor binding | + | 0.5628 | 56.28% |
| Glucocorticoid receptor binding | + | 0.8511 | 85.11% |
| Aromatase binding | + | 0.7967 | 79.67% |
| PPAR gamma | + | 0.8149 | 81.49% |
| Honey bee toxicity | - | 0.6523 | 65.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9530 | 95.30% |
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 | 99.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.96% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.05% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.91% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.23% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.47% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.87% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.67% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.13% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.80% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.76% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.38% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.33% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.38% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.25% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.72% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.23% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.15% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.97% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.92% | 85.14% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.61% | 96.76% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.95% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.22% | 93.03% |
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 | 139585241 |
| LOTUS | LTS0226100 |
| wikiData | Q77386608 |