Monaspurpurone
| Internal ID | b1bfd2b0-ff31-418d-a6d5-9551b1e7befa |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (2R,3S)-7-acetyl-2,3,6-trihydroxy-2-methyl-3,4-dihydronaphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O5/c1-6(14)8-5-9-7(3-10(8)15)4-11(16)13(2,18)12(9)17/h3,5,11,15-16,18H,4H2,1-2H3/t11-,13+/m0/s1 |
| InChI Key | NSRAXDCHRMOUJF-WCQYABFASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (2R,3S)-7-acetyl-2,3,6-trihydroxy-2-methyl-3,4-dihydronaphthalen-1-one |
| RefChem:159482 |
| 1262840-98-1 |
| CHEBI:206690 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.5155 | 51.55% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7471 | 74.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein inhibitior | - | 0.9737 | 97.37% |
| P-glycoprotein substrate | - | 0.7544 | 75.44% |
| CYP3A4 substrate | + | 0.5113 | 51.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8189 | 81.89% |
| CYP3A4 inhibition | - | 0.8386 | 83.86% |
| CYP2C9 inhibition | - | 0.9098 | 90.98% |
| CYP2C19 inhibition | - | 0.8938 | 89.38% |
| CYP2D6 inhibition | - | 0.8635 | 86.35% |
| CYP1A2 inhibition | + | 0.5586 | 55.86% |
| CYP2C8 inhibition | - | 0.9261 | 92.61% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8532 | 85.32% |
| Carcinogenicity (trinary) | Non-required | 0.5166 | 51.66% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.7635 | 76.35% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.7640 | 76.40% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8328 | 83.28% |
| Micronuclear | - | 0.5482 | 54.82% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.7210 | 72.10% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5401 | 54.01% |
| Acute Oral Toxicity (c) | III | 0.6351 | 63.51% |
| Estrogen receptor binding | - | 0.5815 | 58.15% |
| Androgen receptor binding | - | 0.7635 | 76.35% |
| Thyroid receptor binding | - | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.5990 | 59.90% |
| Aromatase binding | - | 0.7232 | 72.32% |
| PPAR gamma | + | 0.5282 | 52.82% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9667 | 96.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.73% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.95% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.84% | 92.94% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.94% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.95% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.86% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.50% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.57% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.48% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.13% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.86% | 85.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.77% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.64% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.64% | 95.89% |
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 | 139586826 |
| LOTUS | LTS0023882 |
| wikiData | Q77515391 |