Macrosporin-7-O-sulphate
| Internal ID | 71fb84fa-9ccc-4ead-9998-9ca384f48417 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate |
| SMILES (Canonical) | CC1=CC2=C(C=C1OS(=O)(=O)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC |
| SMILES (Isomeric) | CC1=CC2=C(C=C1OS(=O)(=O)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC |
| InChI | InChI=1S/C16H12O8S/c1-7-3-9-10(6-13(7)24-25(20,21)22)16(19)14-11(15(9)18)4-8(23-2)5-12(14)17/h3-6,17H,1-2H3,(H,20,21,22) |
| InChI Key | CITCDKZOBAZVCS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H12O8S |
| Molecular Weight | 364.30 g/mol |
| Exact Mass | 364.02528851 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL3558361 |
| SCHEMBL16225915 |
| CHEBI:205755 |
| DTXSID601177852 |
| 1032225-26-5 |
| 1-Hydroxy-3-methoxy-6-methyl-7-(sulfooxy)-9,10-anthracenedione |
| (8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9491 | 94.91% |
| Caco-2 | + | 0.6726 | 67.26% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6297 | 62.97% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7114 | 71.14% |
| P-glycoprotein inhibitior | - | 0.7774 | 77.74% |
| P-glycoprotein substrate | - | 0.9303 | 93.03% |
| CYP3A4 substrate | + | 0.5295 | 52.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8287 | 82.87% |
| CYP3A4 inhibition | - | 0.9522 | 95.22% |
| CYP2C9 inhibition | - | 0.8372 | 83.72% |
| CYP2C19 inhibition | - | 0.8537 | 85.37% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6971 | 69.71% |
| CYP inhibitory promiscuity | - | 0.7652 | 76.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.7227 | 72.27% |
| Carcinogenicity (trinary) | Non-required | 0.6172 | 61.72% |
| Eye corrosion | - | 0.8453 | 84.53% |
| Eye irritation | + | 0.6481 | 64.81% |
| Skin irritation | - | 0.7909 | 79.09% |
| Skin corrosion | - | 0.8491 | 84.91% |
| Ames mutagenesis | + | 0.6630 | 66.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7943 | 79.43% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6232 | 62.32% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6532 | 65.32% |
| Acute Oral Toxicity (c) | III | 0.6575 | 65.75% |
| Estrogen receptor binding | + | 0.6428 | 64.28% |
| Androgen receptor binding | + | 0.6023 | 60.23% |
| Thyroid receptor binding | - | 0.6718 | 67.18% |
| Glucocorticoid receptor binding | + | 0.6597 | 65.97% |
| Aromatase binding | - | 0.5878 | 58.78% |
| PPAR gamma | + | 0.5274 | 52.74% |
| Honey bee toxicity | - | 0.8971 | 89.71% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.58% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.55% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.34% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.75% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.98% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.64% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.60% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.15% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.22% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.27% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.94% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.06% | 92.94% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.91% | 91.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.57% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.46% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.42% | 86.33% |
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 | 24882467 |
| LOTUS | LTS0262973 |
| wikiData | Q77425503 |