ent-astropaquinone C
| Internal ID | fee59ed3-6260-429c-9df8-00c88fc8619d |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (1S,3R)-1-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | CC1CC2=C(C(O1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)OC |
| SMILES (Isomeric) | C[C@@H]1CC2=C([C@H](O1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)OC |
| InChI | InChI=1S/C16H16O6/c1-7-4-9-13(16(19)22-7)15(18)12-10(14(9)17)5-8(20-2)6-11(12)21-3/h5-7,16,19H,4H2,1-3H3/t7-,16+/m1/s1 |
| InChI Key | PJDRPXKBIRDAFE-QZTNRIJFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | + | 0.7085 | 70.85% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7304 | 73.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6902 | 69.02% |
| P-glycoprotein inhibitior | - | 0.7740 | 77.40% |
| P-glycoprotein substrate | - | 0.8725 | 87.25% |
| CYP3A4 substrate | + | 0.5336 | 53.36% |
| CYP2C9 substrate | - | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8223 | 82.23% |
| CYP3A4 inhibition | - | 0.7246 | 72.46% |
| CYP2C9 inhibition | - | 0.6464 | 64.64% |
| CYP2C19 inhibition | - | 0.5587 | 55.87% |
| CYP2D6 inhibition | - | 0.7719 | 77.19% |
| CYP1A2 inhibition | + | 0.5369 | 53.69% |
| CYP2C8 inhibition | - | 0.8864 | 88.64% |
| CYP inhibitory promiscuity | - | 0.6014 | 60.14% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.4931 | 49.31% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | + | 0.6340 | 63.40% |
| Skin irritation | - | 0.7292 | 72.92% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7336 | 73.36% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8082 | 80.82% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6237 | 62.37% |
| Acute Oral Toxicity (c) | I | 0.3820 | 38.20% |
| Estrogen receptor binding | + | 0.7926 | 79.26% |
| Androgen receptor binding | + | 0.5666 | 56.66% |
| Thyroid receptor binding | + | 0.5322 | 53.22% |
| Glucocorticoid receptor binding | + | 0.7312 | 73.12% |
| Aromatase binding | + | 0.5228 | 52.28% |
| PPAR gamma | + | 0.6214 | 62.14% |
| Honey bee toxicity | - | 0.8490 | 84.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 | 95.06% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.64% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.55% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.92% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.86% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.53% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.96% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.69% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.08% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.98% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.47% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.94% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.51% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.21% | 99.17% |
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 | 71619527 |
| LOTUS | LTS0126681 |
| wikiData | Q105209903 |