Dioxoauroglaucin
| Internal ID | 73b71255-c226-4f99-9ff0-26aec72e195a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones |
| IUPAC Name | 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(6-methyl-3,6-dihydro-1,2-dioxin-3-yl)ethenyl]benzaldehyde |
| SMILES (Canonical) | CC1C=CC(OO1)C=CC2=C(C=C(C(=C2C=O)O)CC=C(C)C)O |
| SMILES (Isomeric) | CC1C=CC(OO1)/C=C\C2=C(C=C(C(=C2C=O)O)CC=C(C)C)O |
| InChI | InChI=1S/C19H22O5/c1-12(2)4-6-14-10-18(21)16(17(11-20)19(14)22)9-8-15-7-5-13(3)23-24-15/h4-5,7-11,13,15,21-22H,6H2,1-3H3/b9-8- |
| InChI Key | UOHLQZAQDSZVES-HJWRWDBZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(6-methyl-3,6-dihydro-1,2-dioxin-3-yl)ethenyl]benzaldehyde |
| 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-((Z)-2-(6-methyl-3,6-dihydro-1,2-dioxin-3-yl)ethenyl)benzaldehyde |
| RefChem:134585 |
| CHEBI:227903 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | + | 0.6021 | 60.21% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8175 | 81.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7986 | 79.86% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein inhibitior | + | 0.6009 | 60.09% |
| P-glycoprotein substrate | - | 0.6058 | 60.58% |
| CYP3A4 substrate | + | 0.5353 | 53.53% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8159 | 81.59% |
| CYP3A4 inhibition | - | 0.5434 | 54.34% |
| CYP2C9 inhibition | + | 0.8370 | 83.70% |
| CYP2C19 inhibition | + | 0.8606 | 86.06% |
| CYP2D6 inhibition | - | 0.7236 | 72.36% |
| CYP1A2 inhibition | + | 0.6027 | 60.27% |
| CYP2C8 inhibition | - | 0.6180 | 61.80% |
| CYP inhibitory promiscuity | + | 0.8400 | 84.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8441 | 84.41% |
| Carcinogenicity (trinary) | Non-required | 0.6526 | 65.26% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.8791 | 87.91% |
| Skin irritation | - | 0.7197 | 71.97% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4706 | 47.06% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6772 | 67.72% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.5965 | 59.65% |
| Estrogen receptor binding | + | 0.8907 | 89.07% |
| Androgen receptor binding | + | 0.6257 | 62.57% |
| Thyroid receptor binding | + | 0.6298 | 62.98% |
| Glucocorticoid receptor binding | + | 0.7357 | 73.57% |
| Aromatase binding | + | 0.6837 | 68.37% |
| PPAR gamma | + | 0.7408 | 74.08% |
| Honey bee toxicity | - | 0.8468 | 84.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.65% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.51% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.99% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.54% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.32% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 89.00% |
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 | 146682458 |
| LOTUS | LTS0121267 |
| wikiData | Q105276367 |