(3R)-4-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)-3-hydroxy-3-methylbutanamide
| Internal ID | f554b052-87e6-49ac-a579-b89760d24e70 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (3R)-4-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)-3-hydroxy-3-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19NO7/c1-20(27,8-13(21)23)7-9-6-11(22)15-16(17(9)24)18(25)10-4-3-5-12(28-2)14(10)19(15)26/h3-6,22,24,27H,7-8H2,1-2H3,(H2,21,23)/t20-/m1/s1 |
| InChI Key | BQUJZXPDECCLEJ-HXUWFJFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H19NO7 |
| Molecular Weight | 385.40 g/mol |
| Exact Mass | 385.11615195 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.6454 | 64.54% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5229 | 52.29% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7704 | 77.04% |
| P-glycoprotein inhibitior | - | 0.6795 | 67.95% |
| P-glycoprotein substrate | - | 0.5568 | 55.68% |
| CYP3A4 substrate | + | 0.5875 | 58.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.8496 | 84.96% |
| CYP2C9 inhibition | - | 0.7503 | 75.03% |
| CYP2C19 inhibition | - | 0.7817 | 78.17% |
| CYP2D6 inhibition | - | 0.8769 | 87.69% |
| CYP1A2 inhibition | - | 0.6304 | 63.04% |
| CYP2C8 inhibition | - | 0.5618 | 56.18% |
| CYP inhibitory promiscuity | - | 0.6641 | 66.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8722 | 87.22% |
| Carcinogenicity (trinary) | Non-required | 0.5463 | 54.63% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.8718 | 87.18% |
| Skin irritation | - | 0.8375 | 83.75% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6706 | 67.06% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6786 | 67.86% |
| skin sensitisation | - | 0.9292 | 92.92% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5508 | 55.08% |
| Acute Oral Toxicity (c) | III | 0.6181 | 61.81% |
| Estrogen receptor binding | + | 0.8604 | 86.04% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | + | 0.5857 | 58.57% |
| Glucocorticoid receptor binding | + | 0.8988 | 89.88% |
| Aromatase binding | + | 0.7832 | 78.32% |
| PPAR gamma | + | 0.8518 | 85.18% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7969 | 79.69% |
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 | 98.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.83% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.17% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.12% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.86% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.14% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.64% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.56% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.69% | 99.15% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.21% | 80.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.73% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.12% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.05% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.96% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.46% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.28% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.94% | 82.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.31% | 96.67% |
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 | 124116263 |
| LOTUS | LTS0244295 |
| wikiData | Q104944576 |