3-O-methyl-5,6-epoxyfunicone
| Internal ID | 0c63b06a-fd2b-47aa-a5ec-2bea447e7fd8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-[(E)-prop-1-enyl]-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate |
| SMILES (Canonical) | CC=CC1=C(C(=O)C2(C(O1)O2)C(=O)C3=C(C=C(C=C3OC)OC)C(=O)OC)OC |
| SMILES (Isomeric) | C/C=C/C1=C(C(=O)C2(C(O1)O2)C(=O)C3=C(C=C(C=C3OC)OC)C(=O)OC)OC |
| InChI | InChI=1S/C20H20O9/c1-6-7-12-15(26-4)17(22)20(19(28-12)29-20)16(21)14-11(18(23)27-5)8-10(24-2)9-13(14)25-3/h6-9,19H,1-5H3/b7-6+ |
| InChI Key | GBCJTWIBFDWTAP-VOTSOKGWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O9 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| methyl 3,5-dimethoxy-2-[4-methoxy-5-oxo-3-[(E)-prop-1-enyl]-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl]benzoate |
| Methyl 3,5-dimethoxy-2-(4-methoxy-5-oxo-3-((1E)-prop-1-en-1-yl)-2,7-dioxabicyclo(4.1.0)hept-3-ene-6-carbonyl)benzoic acid |
| methyl 3,5-dimethoxy-2-(4-methoxy-5-oxo-3-((E)-prop-1-enyl)-2,7-dioxabicyclo(4.1.0)hept-3-ene-6-carbonyl)benzoate |
| Methyl 3,5-dimethoxy-2-{4-methoxy-5-oxo-3-[(1E)-prop-1-en-1-yl]-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl}benzoic acid |
| RefChem:95154 |
| CHEBI:204041 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | + | 0.7729 | 77.29% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6071 | 60.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6463 | 64.63% |
| P-glycoprotein inhibitior | + | 0.8374 | 83.74% |
| P-glycoprotein substrate | - | 0.7008 | 70.08% |
| CYP3A4 substrate | + | 0.5997 | 59.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | + | 0.5382 | 53.82% |
| CYP2C9 inhibition | - | 0.9657 | 96.57% |
| CYP2C19 inhibition | - | 0.5804 | 58.04% |
| CYP2D6 inhibition | - | 0.9174 | 91.74% |
| CYP1A2 inhibition | - | 0.8266 | 82.66% |
| CYP2C8 inhibition | + | 0.6336 | 63.36% |
| CYP inhibitory promiscuity | - | 0.6311 | 63.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9318 | 93.18% |
| Carcinogenicity (trinary) | Danger | 0.4996 | 49.96% |
| Eye corrosion | - | 0.9755 | 97.55% |
| Eye irritation | - | 0.7201 | 72.01% |
| Skin irritation | - | 0.7259 | 72.59% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.5278 | 52.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5089 | 50.89% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6617 | 66.17% |
| skin sensitisation | - | 0.7666 | 76.66% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5817 | 58.17% |
| Acute Oral Toxicity (c) | III | 0.4320 | 43.20% |
| Estrogen receptor binding | + | 0.8458 | 84.58% |
| Androgen receptor binding | + | 0.5858 | 58.58% |
| Thyroid receptor binding | + | 0.6249 | 62.49% |
| Glucocorticoid receptor binding | + | 0.6896 | 68.96% |
| Aromatase binding | - | 0.7197 | 71.97% |
| PPAR gamma | + | 0.6492 | 64.92% |
| Honey bee toxicity | - | 0.7718 | 77.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 | 96.69% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.96% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.55% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.53% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.44% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.68% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.67% | 97.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.31% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.77% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.59% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.54% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.80% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.99% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.97% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.13% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.05% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585093 |
| LOTUS | LTS0227716 |
| wikiData | Q77383205 |