3-O-methylfunicone
| Internal ID | 3683f2ac-e8ed-4d4c-8ded-367d5e75f654 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate |
| SMILES (Canonical) | CC=CC1=C(C(=O)C(=CO1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC)OC |
| SMILES (Isomeric) | C/C=C/C1=C(C(=O)C(=CO1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC)OC |
| InChI | InChI=1S/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3/b7-6+ |
| InChI Key | WGLRJONCGNNMKL-VOTSOKGWSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C20H20O8 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| CHEMBL3593571 |
| Methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate |
| SCHEMBL902950 |
| MEGxm0_000103 |
| ACon0_000934 |
| ACon1_000360 |
| DTXSID801045493 |
| BDBM50104668 |
| AKOS040740061 |
| Q15410219 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9651 | 96.51% |
| Caco-2 | + | 0.7997 | 79.97% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6961 | 69.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9742 | 97.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8214 | 82.14% |
| P-glycoprotein inhibitior | + | 0.9209 | 92.09% |
| P-glycoprotein substrate | - | 0.8041 | 80.41% |
| CYP3A4 substrate | + | 0.5458 | 54.58% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | - | 0.6688 | 66.88% |
| CYP2C9 inhibition | - | 0.9674 | 96.74% |
| CYP2C19 inhibition | - | 0.6523 | 65.23% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | + | 0.7123 | 71.23% |
| CYP2C8 inhibition | + | 0.6070 | 60.70% |
| CYP inhibitory promiscuity | + | 0.6566 | 65.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.4725 | 47.25% |
| Eye corrosion | - | 0.9662 | 96.62% |
| Eye irritation | - | 0.6974 | 69.74% |
| Skin irritation | - | 0.8265 | 82.65% |
| Skin corrosion | - | 0.9798 | 97.98% |
| Ames mutagenesis | - | 0.5978 | 59.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6908 | 69.08% |
| Micronuclear | + | 0.7059 | 70.59% |
| Hepatotoxicity | + | 0.6117 | 61.17% |
| skin sensitisation | - | 0.9312 | 93.12% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5677 | 56.77% |
| Acute Oral Toxicity (c) | II | 0.4907 | 49.07% |
| Estrogen receptor binding | + | 0.8593 | 85.93% |
| Androgen receptor binding | + | 0.6149 | 61.49% |
| Thyroid receptor binding | + | 0.5474 | 54.74% |
| Glucocorticoid receptor binding | + | 0.7542 | 75.42% |
| Aromatase binding | - | 0.6998 | 69.98% |
| PPAR gamma | + | 0.6610 | 66.10% |
| Honey bee toxicity | - | 0.8684 | 86.84% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 | 96.50% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.73% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.24% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.13% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.79% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.23% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.76% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.64% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.97% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.73% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.35% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.05% | 87.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.13% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.98% | 96.09% |
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 | 10548301 |
| LOTUS | LTS0139737 |
| wikiData | Q15410219 |