4-Hydroxy-6,8-dimethoxy-4-methyl-3-methylideneisochromen-1-one
| Internal ID | 386746ac-8404-4d4d-aeef-61f7714368ab |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 4-hydroxy-6,8-dimethoxy-4-methyl-3-methylideneisochromen-1-one |
| SMILES (Canonical) | CC1(C(=C)OC(=O)C2=C1C=C(C=C2OC)OC)O |
| SMILES (Isomeric) | CC1(C(=C)OC(=O)C2=C1C=C(C=C2OC)OC)O |
| InChI | InChI=1S/C13H14O5/c1-7-13(2,15)9-5-8(16-3)6-10(17-4)11(9)12(14)18-7/h5-6,15H,1H2,2-4H3 |
| InChI Key | XQFDPQLLQBQOQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | - | 0.6051 | 60.51% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6169 | 61.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8680 | 86.80% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8957 | 89.57% |
| P-glycoprotein inhibitior | - | 0.8651 | 86.51% |
| P-glycoprotein substrate | - | 0.9507 | 95.07% |
| CYP3A4 substrate | + | 0.5323 | 53.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | + | 0.6402 | 64.02% |
| CYP2C9 inhibition | - | 0.9701 | 97.01% |
| CYP2C19 inhibition | - | 0.5639 | 56.39% |
| CYP2D6 inhibition | - | 0.9234 | 92.34% |
| CYP1A2 inhibition | - | 0.5985 | 59.85% |
| CYP2C8 inhibition | - | 0.7758 | 77.58% |
| CYP inhibitory promiscuity | - | 0.5864 | 58.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9718 | 97.18% |
| Carcinogenicity (trinary) | Non-required | 0.4634 | 46.34% |
| Eye corrosion | - | 0.9736 | 97.36% |
| Eye irritation | + | 0.8558 | 85.58% |
| Skin irritation | - | 0.6403 | 64.03% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8929 | 89.29% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.5108 | 51.08% |
| skin sensitisation | - | 0.7856 | 78.56% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6795 | 67.95% |
| Acute Oral Toxicity (c) | II | 0.5220 | 52.20% |
| Estrogen receptor binding | + | 0.6772 | 67.72% |
| Androgen receptor binding | - | 0.5411 | 54.11% |
| Thyroid receptor binding | + | 0.5748 | 57.48% |
| Glucocorticoid receptor binding | - | 0.5142 | 51.42% |
| Aromatase binding | + | 0.6612 | 66.12% |
| PPAR gamma | + | 0.6029 | 60.29% |
| Honey bee toxicity | - | 0.9058 | 90.58% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 | 97.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.17% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.23% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.56% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.23% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.20% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.65% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.03% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.70% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.68% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.55% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163078901 |
| LOTUS | LTS0217575 |
| wikiData | Q104201240 |