4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3H-isochromen-1-one
| Internal ID | 70580ad1-e846-4ff9-8ca9-b6185f93351d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3H-isochromen-1-one |
| SMILES (Canonical) | CC1=C(C=C(C2=C1C(C(OC2=O)CO)(C)O)O)OC |
| SMILES (Isomeric) | CC1=C(C=C(C2=C1C(C(OC2=O)CO)(C)O)O)OC |
| InChI | InChI=1S/C13H16O6/c1-6-8(18-3)4-7(15)10-11(6)13(2,17)9(5-14)19-12(10)16/h4,9,14-15,17H,5H2,1-3H3 |
| InChI Key | CUCFSOKADUSMPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O6 |
| Molecular Weight | 268.26 g/mol |
| Exact Mass | 268.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| AKOS040739591 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9108 | 91.08% |
| Caco-2 | - | 0.5772 | 57.72% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5422 | 54.22% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8835 | 88.35% |
| OATP1B3 inhibitior | + | 0.8395 | 83.95% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9234 | 92.34% |
| P-glycoprotein inhibitior | - | 0.8831 | 88.31% |
| P-glycoprotein substrate | - | 0.8360 | 83.60% |
| CYP3A4 substrate | + | 0.5768 | 57.68% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.9102 | 91.02% |
| CYP2C9 inhibition | - | 0.9183 | 91.83% |
| CYP2C19 inhibition | - | 0.8944 | 89.44% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.5314 | 53.14% |
| CYP2C8 inhibition | - | 0.7705 | 77.05% |
| CYP inhibitory promiscuity | - | 0.7819 | 78.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7217 | 72.17% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | + | 0.6373 | 63.73% |
| Skin irritation | - | 0.7946 | 79.46% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7849 | 78.49% |
| Micronuclear | - | 0.5867 | 58.67% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8844 | 88.44% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6529 | 65.29% |
| Acute Oral Toxicity (c) | III | 0.6630 | 66.30% |
| Estrogen receptor binding | + | 0.5415 | 54.15% |
| Androgen receptor binding | - | 0.6427 | 64.27% |
| Thyroid receptor binding | - | 0.5086 | 50.86% |
| Glucocorticoid receptor binding | - | 0.4934 | 49.34% |
| Aromatase binding | - | 0.7135 | 71.35% |
| PPAR gamma | + | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6804 | 68.04% |
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 | 97.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.30% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.30% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.34% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.89% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.61% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.79% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.73% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.62% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.37% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.94% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.23% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.73% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.06% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.61% | 90.20% |
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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| PubChem | 45359225 |
| LOTUS | LTS0028729 |
| wikiData | Q103818038 |