Amicenomycin B
| Internal ID | 421134e8-dfa4-4805-9296-f93621d687e5 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 4-[6-(4,5-dihydroxy-6-methyloxan-2-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H56O16/c1-19-27(44)10-13-33(54-19)57-29-11-14-34(55-20(29)2)58-30-12-15-35(56-21(30)3)59-43(5,18-32(46)47)17-23-6-7-25-36(39(23)49)41(51)26-9-8-24(40(50)37(26)42(25)52)31-16-28(45)38(48)22(4)53-31/h6-9,19-22,27-31,33-35,38,44-45,48-50H,10-18H2,1-5H3,(H,46,47) |
| InChI Key | HBKJFRPYXFXSQO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H56O16 |
| Molecular Weight | 828.90 g/mol |
| Exact Mass | 828.35683569 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| 4-(6-(4,5-dihydroxy-6-methyloxan-2-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-(5-(5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-3-methylbutanoic acid |
| 4-[6-(4,5-dihydroxy-6-methyloxan-2-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid |
| RefChem:111945 |
| 172960-98-4 |
| SCHEMBL29886271 |
| CHEBI:216434 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8529 | 85.29% |
| Caco-2 | - | 0.8663 | 86.63% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7854 | 78.54% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8540 | 85.40% |
| OATP1B3 inhibitior | - | 0.3051 | 30.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7537 | 75.37% |
| BSEP inhibitior | + | 0.9572 | 95.72% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | + | 0.6546 | 65.46% |
| CYP3A4 substrate | + | 0.6988 | 69.88% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.9341 | 93.41% |
| CYP2C19 inhibition | - | 0.9363 | 93.63% |
| CYP2D6 inhibition | - | 0.9696 | 96.96% |
| CYP1A2 inhibition | - | 0.7449 | 74.49% |
| CYP2C8 inhibition | + | 0.6152 | 61.52% |
| CYP inhibitory promiscuity | - | 0.9721 | 97.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6564 | 65.64% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.7391 | 73.91% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7285 | 72.85% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5330 | 53.30% |
| skin sensitisation | - | 0.9226 | 92.26% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7707 | 77.07% |
| Acute Oral Toxicity (c) | I | 0.3683 | 36.83% |
| Estrogen receptor binding | + | 0.8576 | 85.76% |
| Androgen receptor binding | + | 0.7296 | 72.96% |
| Thyroid receptor binding | + | 0.5284 | 52.84% |
| Glucocorticoid receptor binding | + | 0.7941 | 79.41% |
| Aromatase binding | + | 0.7173 | 71.73% |
| PPAR gamma | + | 0.7890 | 78.90% |
| Honey bee toxicity | - | 0.7911 | 79.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 99.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.41% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.15% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.90% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.38% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.59% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.07% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.15% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.29% | 97.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.27% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.81% | 91.49% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 85.34% | 81.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.70% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.45% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.77% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.50% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.63% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.32% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.14% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85150290 |
| LOTUS | LTS0020755 |
| wikiData | Q77499375 |