Amycomycin A
| Internal ID | 2158178b-b38e-47c4-917a-a172e5ab0077 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | methyl 4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-2,3-dihydroxy-3-methylbutanoate |
| SMILES (Canonical) | CC(CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC=C3O)O)(C(C(=O)OC)O)O |
| SMILES (Isomeric) | CC(CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC=C3O)O)(C(C(=O)OC)O)O |
| InChI | InChI=1S/C20H18O8/c1-20(27,18(25)19(26)28-2)8-9-6-7-11-14(15(9)22)17(24)10-4-3-5-12(21)13(10)16(11)23/h3-7,18,21-22,25,27H,8H2,1-2H3 |
| InChI Key | ZYQOVKOJTPQPJC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H18O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL2208053 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | - | 0.7317 | 73.17% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7278 | 72.78% |
| OATP2B1 inhibitior | - | 0.5668 | 56.68% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6615 | 66.15% |
| P-glycoprotein inhibitior | - | 0.8473 | 84.73% |
| P-glycoprotein substrate | - | 0.6117 | 61.17% |
| CYP3A4 substrate | + | 0.6100 | 61.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.8616 | 86.16% |
| CYP2C9 inhibition | - | 0.9512 | 95.12% |
| CYP2C19 inhibition | - | 0.9473 | 94.73% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.5682 | 56.82% |
| CYP2C8 inhibition | - | 0.6663 | 66.63% |
| CYP inhibitory promiscuity | - | 0.9767 | 97.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9232 | 92.32% |
| Carcinogenicity (trinary) | Non-required | 0.5724 | 57.24% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.7525 | 75.25% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6364 | 63.64% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5318 | 53.18% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6293 | 62.93% |
| Acute Oral Toxicity (c) | III | 0.6133 | 61.33% |
| Estrogen receptor binding | + | 0.8140 | 81.40% |
| Androgen receptor binding | + | 0.7036 | 70.36% |
| Thyroid receptor binding | - | 0.5328 | 53.28% |
| Glucocorticoid receptor binding | + | 0.9057 | 90.57% |
| Aromatase binding | + | 0.5714 | 57.14% |
| PPAR gamma | + | 0.7859 | 78.59% |
| Honey bee toxicity | - | 0.8337 | 83.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.46% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.61% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.82% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.32% | 99.15% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.40% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.78% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.52% | 99.23% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 85.99% | 98.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.14% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.85% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.45% | 99.17% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.58% | 91.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.77% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.81% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.69% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71459795 |
| LOTUS | LTS0215069 |
| wikiData | Q104202937 |