Ustilanthracin B
| Internal ID | be10a0f1-23b8-490d-af53-88d9ba56346f |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (2R,3S)-3-[6-[(2E,4E)-hexa-2,4-dienoyl]-3,4,7-trihydroxy-8-methyl-9,10-dioxoanthracen-2-yl]oxy-2-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H24O9/c1-5-6-7-8-17(27)14-9-15-19(12(3)21(14)28)22(29)16-10-18(35-13(4)11(2)26(33)34)24(31)25(32)20(16)23(15)30/h5-11,13,28,31-32H,1-4H3,(H,33,34)/b6-5+,8-7+/t11-,13+/m1/s1 |
| InChI Key | PUQMFFQRZFQNRG-SZFAFXMGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H24O9 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| (2R,3S)-3-[6-[(2E,4E)-hexa-2,4-dienoyl]-3,4,7-trihydroxy-8-methyl-9,10-dioxoanthracen-2-yl]oxy-2-methylbutanoic acid |
| (2R,3S)-3-((6-((2E,4E)-hexa-2,4-dienoyl)-3,4,7-trihydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)oxy)-2-methylbutanoate |
| (2R,3S)-3-({6-[(2E,4E)-hexa-2,4-dienoyl]-3,4,7-trihydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl}oxy)-2-methylbutanoate |
| (2R,3S)-3-(6-((2E,4E)-hexa-2,4-dienoyl)-3,4,7-trihydroxy-8-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylbutanoic acid |
| RefChem:193381 |
| CHEBI:209563 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | - | 0.7502 | 75.02% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7619 | 76.19% |
| OATP2B1 inhibitior | - | 0.7110 | 71.10% |
| OATP1B1 inhibitior | + | 0.8115 | 81.15% |
| OATP1B3 inhibitior | + | 0.8083 | 80.83% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9393 | 93.93% |
| P-glycoprotein inhibitior | - | 0.4763 | 47.63% |
| P-glycoprotein substrate | - | 0.7075 | 70.75% |
| CYP3A4 substrate | + | 0.5814 | 58.14% |
| CYP2C9 substrate | - | 0.7803 | 78.03% |
| CYP2D6 substrate | - | 0.8867 | 88.67% |
| CYP3A4 inhibition | - | 0.8405 | 84.05% |
| CYP2C9 inhibition | - | 0.8042 | 80.42% |
| CYP2C19 inhibition | - | 0.9296 | 92.96% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | + | 0.5741 | 57.41% |
| CYP2C8 inhibition | + | 0.4783 | 47.83% |
| CYP inhibitory promiscuity | - | 0.8237 | 82.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9218 | 92.18% |
| Carcinogenicity (trinary) | Non-required | 0.4921 | 49.21% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.8643 | 86.43% |
| Skin irritation | - | 0.6981 | 69.81% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.5223 | 52.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4922 | 49.22% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.7844 | 78.44% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6829 | 68.29% |
| Acute Oral Toxicity (c) | III | 0.4637 | 46.37% |
| Estrogen receptor binding | + | 0.7714 | 77.14% |
| Androgen receptor binding | + | 0.5969 | 59.69% |
| Thyroid receptor binding | - | 0.5758 | 57.58% |
| Glucocorticoid receptor binding | + | 0.7418 | 74.18% |
| Aromatase binding | - | 0.5917 | 59.17% |
| PPAR gamma | + | 0.5829 | 58.29% |
| Honey bee toxicity | - | 0.7494 | 74.94% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.97% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.94% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.65% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.10% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.56% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.52% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.55% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 83.42% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.32% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.58% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.99% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.84% | 96.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.82% | 95.52% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683171 |
| LOTUS | LTS0191581 |
| wikiData | Q105215224 |