4,8-Dihydroxy-5-(hydroxymethyl)-6-methoxy-4-methyl-3-methylideneisochromen-1-one
| Internal ID | 25ecc1af-02b3-4ff1-b6c3-7dec6a8ff2f6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 4,8-dihydroxy-5-(hydroxymethyl)-6-methoxy-4-methyl-3-methylideneisochromen-1-one |
| SMILES (Canonical) | CC1(C(=C)OC(=O)C2=C1C(=C(C=C2O)OC)CO)O |
| SMILES (Isomeric) | CC1(C(=C)OC(=O)C2=C1C(=C(C=C2O)OC)CO)O |
| InChI | InChI=1S/C13H14O6/c1-6-13(2,17)11-7(5-14)9(18-3)4-8(15)10(11)12(16)19-6/h4,14-15,17H,1,5H2,2-3H3 |
| InChI Key | MFJMOCPZLBNSPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14O6 |
| Molecular Weight | 266.25 g/mol |
| Exact Mass | 266.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8917 | 89.17% |
| Caco-2 | - | 0.6655 | 66.55% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6747 | 67.47% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8148 | 81.48% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein inhibitior | - | 0.8834 | 88.34% |
| P-glycoprotein substrate | - | 0.9037 | 90.37% |
| CYP3A4 substrate | + | 0.5960 | 59.60% |
| CYP2C9 substrate | - | 0.5815 | 58.15% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | + | 0.5160 | 51.60% |
| CYP2C9 inhibition | - | 0.5325 | 53.25% |
| CYP2C19 inhibition | + | 0.6178 | 61.78% |
| CYP2D6 inhibition | - | 0.8309 | 83.09% |
| CYP1A2 inhibition | + | 0.5424 | 54.24% |
| CYP2C8 inhibition | - | 0.6489 | 64.89% |
| CYP inhibitory promiscuity | + | 0.7266 | 72.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6769 | 67.69% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.5244 | 52.44% |
| Skin irritation | - | 0.7302 | 73.02% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7925 | 79.25% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7486 | 74.86% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5676 | 56.76% |
| Acute Oral Toxicity (c) | III | 0.4751 | 47.51% |
| Estrogen receptor binding | - | 0.5528 | 55.28% |
| Androgen receptor binding | - | 0.6777 | 67.77% |
| Thyroid receptor binding | - | 0.6293 | 62.93% |
| Glucocorticoid receptor binding | - | 0.5273 | 52.73% |
| Aromatase binding | + | 0.6282 | 62.82% |
| PPAR gamma | + | 0.5693 | 56.93% |
| Honey bee toxicity | - | 0.8844 | 88.44% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9492 | 94.92% |
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 | 99.10% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.67% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.68% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.63% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.71% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.36% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.25% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.80% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.51% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.74% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.66% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 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 | 162944032 |
| LOTUS | LTS0158927 |
| wikiData | Q104171632 |