Angumycinone B
| Internal ID | 447d4352-fc0b-4f0a-9ebc-f350f417f773 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (1R,2R,7S,9R,10S)-7,9,13-trihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione |
| SMILES (Canonical) | CC1=CC(=O)C2C(C1)(CC(C34C2(O3)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O |
| SMILES (Isomeric) | CC1=CC(=O)[C@@H]2[C@](C1)(C[C@H]([C@@]34[C@@]2(O3)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O |
| InChI | InChI=1S/C19H16O7/c1-8-5-11(21)14-17(25,6-8)7-12(22)18-16(24)13-9(3-2-4-10(13)20)15(23)19(14,18)26-18/h2-5,12,14,20,22,25H,6-7H2,1H3/t12-,14-,17+,18-,19+/m1/s1 |
| InChI Key | QRBDVWBEAGUKAA-MMSQRJJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O7 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (1R,2R,7S,9R,10S)-7,9,13-trihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione |
| (1R,2R,7S,9R,10S)-7,9,13-trihydroxy-5-methyl-19-oxapentacyclo(8.8.1.01,10.02,7.012,17)nonadeca-4,12(17),13,15-tetraene-3,11,18-trione |
| RefChem:112738 |
| CHEBI:212508 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.7102 | 71.02% |
| Blood Brain Barrier | - | 0.6879 | 68.79% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4597 | 45.97% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8994 | 89.94% |
| OATP1B3 inhibitior | + | 0.9651 | 96.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9344 | 93.44% |
| P-glycoprotein inhibitior | - | 0.8716 | 87.16% |
| P-glycoprotein substrate | - | 0.5983 | 59.83% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8519 | 85.19% |
| CYP3A4 inhibition | - | 0.6494 | 64.94% |
| CYP2C9 inhibition | - | 0.5891 | 58.91% |
| CYP2C19 inhibition | - | 0.6394 | 63.94% |
| CYP2D6 inhibition | - | 0.8136 | 81.36% |
| CYP1A2 inhibition | - | 0.6090 | 60.90% |
| CYP2C8 inhibition | - | 0.6153 | 61.53% |
| CYP inhibitory promiscuity | - | 0.6039 | 60.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4739 | 47.39% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8367 | 83.67% |
| Skin irritation | - | 0.6466 | 64.66% |
| Skin corrosion | - | 0.8963 | 89.63% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8760 | 87.60% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5328 | 53.28% |
| skin sensitisation | - | 0.6646 | 66.46% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8317 | 83.17% |
| Acute Oral Toxicity (c) | III | 0.3549 | 35.49% |
| Estrogen receptor binding | + | 0.6492 | 64.92% |
| Androgen receptor binding | + | 0.6906 | 69.06% |
| Thyroid receptor binding | - | 0.5838 | 58.38% |
| Glucocorticoid receptor binding | + | 0.6551 | 65.51% |
| Aromatase binding | + | 0.5675 | 56.75% |
| PPAR gamma | + | 0.6854 | 68.54% |
| Honey bee toxicity | - | 0.8960 | 89.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9433 | 94.33% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.03% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.58% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.69% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.59% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.44% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.62% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.21% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.52% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.39% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.50% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.80% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.69% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.23% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73670470 |
| LOTUS | LTS0210821 |
| wikiData | Q77559031 |