Astropaquinone B
| Internal ID | 77761fda-6a71-497f-aef7-bceac1cad1f5 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (1R,3S)-1,7,9-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O6/c1-8-5-10-14(17(22-4)23-8)16(19)13-11(15(10)18)6-9(20-2)7-12(13)21-3/h6-8,17H,5H2,1-4H3/t8-,17+/m0/s1 |
| InChI Key | ZUCKMONTTODKPQ-WNWIJWBNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H18O6 |
| Molecular Weight | 318.32 g/mol |
| Exact Mass | 318.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.7719 | 77.19% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6791 | 67.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.9726 | 97.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5600 | 56.00% |
| P-glycoprotein inhibitior | - | 0.6069 | 60.69% |
| P-glycoprotein substrate | - | 0.8517 | 85.17% |
| CYP3A4 substrate | + | 0.5416 | 54.16% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8247 | 82.47% |
| CYP3A4 inhibition | - | 0.5752 | 57.52% |
| CYP2C9 inhibition | - | 0.7015 | 70.15% |
| CYP2C19 inhibition | + | 0.5531 | 55.31% |
| CYP2D6 inhibition | - | 0.8529 | 85.29% |
| CYP1A2 inhibition | + | 0.6567 | 65.67% |
| CYP2C8 inhibition | - | 0.8575 | 85.75% |
| CYP inhibitory promiscuity | + | 0.6005 | 60.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9431 | 94.31% |
| Carcinogenicity (trinary) | Non-required | 0.5468 | 54.68% |
| Eye corrosion | - | 0.9687 | 96.87% |
| Eye irritation | + | 0.7456 | 74.56% |
| Skin irritation | - | 0.7749 | 77.49% |
| Skin corrosion | - | 0.9748 | 97.48% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5460 | 54.60% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7567 | 75.67% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7170 | 71.70% |
| Acute Oral Toxicity (c) | III | 0.3686 | 36.86% |
| Estrogen receptor binding | + | 0.8712 | 87.12% |
| Androgen receptor binding | + | 0.6243 | 62.43% |
| Thyroid receptor binding | + | 0.6444 | 64.44% |
| Glucocorticoid receptor binding | + | 0.7522 | 75.22% |
| Aromatase binding | + | 0.5911 | 59.11% |
| PPAR gamma | + | 0.6116 | 61.16% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 94.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.65% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.36% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.88% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.05% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.80% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.76% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.66% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.88% | 95.89% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 85.77% | 96.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.11% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.35% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.73% | 94.73% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.44% | 92.38% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.42% | 93.31% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.25% | 93.40% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.08% | 82.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 49765261 |
| LOTUS | LTS0267981 |
| wikiData | Q77494930 |