11-Hydroxy aclacinomycin A
| Internal ID | 4aa0f71c-9ad7-44c1-bdc1-95adff1ec78a |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-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)OC7CCC(=O)C(O7)C)O)N(C)C)O |
| SMILES (Isomeric) | 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)OC7CCC(=O)C(O7)C)O)N(C)C)O |
| InChI | InChI=1S/C42H53NO16/c1-8-42(52)16-25(30-31(34(42)41(51)53-7)38(50)32-33(37(30)49)36(48)29-20(35(32)47)10-9-11-23(29)45)57-27-14-21(43(5)6)39(18(3)55-27)59-28-15-24(46)40(19(4)56-28)58-26-13-12-22(44)17(2)54-26/h9-11,17-19,21,24-28,34,39-40,45-46,49-50,52H,8,12-16H2,1-7H3 |
| InChI Key | DGBFPZUOWZFVHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H53NO16 |
| Molecular Weight | 827.90 g/mol |
| Exact Mass | 827.33643460 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| SCHEMBL31237728 |
| NSC670121 |
| NSC-670121 |
| NCI60_024582 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7345 | 73.45% |
| Caco-2 | - | 0.8666 | 86.66% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4897 | 48.97% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8770 | 87.70% |
| P-glycoprotein inhibitior | + | 0.7534 | 75.34% |
| P-glycoprotein substrate | + | 0.8631 | 86.31% |
| CYP3A4 substrate | + | 0.7422 | 74.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | - | 0.7552 | 75.52% |
| CYP2C9 inhibition | - | 0.8538 | 85.38% |
| CYP2C19 inhibition | - | 0.8278 | 82.78% |
| CYP2D6 inhibition | - | 0.8179 | 81.79% |
| CYP1A2 inhibition | - | 0.6122 | 61.22% |
| CYP2C8 inhibition | + | 0.5161 | 51.61% |
| CYP inhibitory promiscuity | - | 0.8501 | 85.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5909 | 59.09% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9087 | 90.87% |
| Skin irritation | - | 0.8019 | 80.19% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | + | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4645 | 46.45% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8903 | 89.03% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7619 | 76.19% |
| Acute Oral Toxicity (c) | II | 0.7313 | 73.13% |
| Estrogen receptor binding | + | 0.8821 | 88.21% |
| Androgen receptor binding | + | 0.8286 | 82.86% |
| Thyroid receptor binding | + | 0.5152 | 51.52% |
| Glucocorticoid receptor binding | + | 0.8728 | 87.28% |
| Aromatase binding | + | 0.8258 | 82.58% |
| PPAR gamma | + | 0.8070 | 80.70% |
| Honey bee toxicity | - | 0.6998 | 69.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8733 | 87.33% |
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 | 99.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.32% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.62% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.59% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.60% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.46% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.93% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.70% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.11% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.12% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.06% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.51% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.83% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.70% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.59% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.48% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.55% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.90% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.48% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.99% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.74% | 96.21% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.64% | 96.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.05% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 438788 |
| LOTUS | LTS0269593 |
| wikiData | Q103818358 |