1-Hydroxydehydroherbarin
| Internal ID | 17b55ad8-2b56-4785-a227-9844583a0cc3 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | 1-hydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O6/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/h4-6,16,19H,1-3H3 |
| InChI Key | GBPQWQXLBULQCG-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H14O6 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 1-hydroxyherbarin |
| CHEMBL251912 |
| 1-hydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.8136 | 81.36% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7670 | 76.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.9585 | 95.85% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7432 | 74.32% |
| P-glycoprotein inhibitior | - | 0.6678 | 66.78% |
| P-glycoprotein substrate | - | 0.9028 | 90.28% |
| CYP3A4 substrate | + | 0.5724 | 57.24% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.7153 | 71.53% |
| CYP2C9 inhibition | - | 0.7496 | 74.96% |
| CYP2C19 inhibition | - | 0.5980 | 59.80% |
| CYP2D6 inhibition | - | 0.8649 | 86.49% |
| CYP1A2 inhibition | + | 0.6012 | 60.12% |
| CYP2C8 inhibition | - | 0.6842 | 68.42% |
| CYP inhibitory promiscuity | + | 0.5219 | 52.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9431 | 94.31% |
| Carcinogenicity (trinary) | Danger | 0.5131 | 51.31% |
| Eye corrosion | - | 0.9698 | 96.98% |
| Eye irritation | + | 0.5404 | 54.04% |
| Skin irritation | - | 0.6544 | 65.44% |
| Skin corrosion | - | 0.9758 | 97.58% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6498 | 64.98% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8291 | 82.91% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7187 | 71.87% |
| Acute Oral Toxicity (c) | II | 0.6155 | 61.55% |
| Estrogen receptor binding | + | 0.7586 | 75.86% |
| Androgen receptor binding | - | 0.4917 | 49.17% |
| Thyroid receptor binding | + | 0.5283 | 52.83% |
| Glucocorticoid receptor binding | + | 0.6538 | 65.38% |
| Aromatase binding | + | 0.6021 | 60.21% |
| PPAR gamma | + | 0.6267 | 62.67% |
| Honey bee toxicity | - | 0.8396 | 83.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.86% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.46% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.97% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.41% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.27% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.24% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.75% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.72% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.92% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.75% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.94% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.36% | 99.17% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.14% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.14% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24178776 |
| LOTUS | LTS0163274 |
| wikiData | Q104167027 |