Corymbiferone C
| Internal ID | f3d11142-dcf3-4222-9e52-db311a15634a |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 6,12-dimethoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),4,6,9(13),10-pentaene-2,8-dione |
| SMILES (Canonical) | CC1=CC(=C2C3=C1C(=O)C=C(C3=COC2=O)OC)OC |
| SMILES (Isomeric) | CC1=CC(=C2C3=C1C(=O)C=C(C3=COC2=O)OC)OC |
| InChI | InChI=1S/C15H12O5/c1-7-4-11(19-3)14-13-8(6-20-15(14)17)10(18-2)5-9(16)12(7)13/h4-6H,1-3H3 |
| InChI Key | MFIBJICNTUTPCP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12O5 |
| Molecular Weight | 272.25 g/mol |
| Exact Mass | 272.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 6,12-dimethoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),4,6,9(13),10-pentaene-2,8-dione |
| 6,12-dimethoxy-10-methyl-3-oxatricyclo(7.3.1.05,13)trideca-1(12),4,6,9(13),10-pentaene-2,8-dione |
| RefChem:128138 |
| CHEBI:200005 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.7695 | 76.95% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6531 | 65.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9828 | 98.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7764 | 77.64% |
| P-glycoprotein inhibitior | - | 0.7563 | 75.63% |
| P-glycoprotein substrate | - | 0.9085 | 90.85% |
| CYP3A4 substrate | + | 0.5244 | 52.44% |
| CYP2C9 substrate | - | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.6012 | 60.12% |
| CYP2C9 inhibition | - | 0.8640 | 86.40% |
| CYP2C19 inhibition | - | 0.5829 | 58.29% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | + | 0.8976 | 89.76% |
| CYP2C8 inhibition | + | 0.4852 | 48.52% |
| CYP inhibitory promiscuity | + | 0.7411 | 74.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.4850 | 48.50% |
| Eye corrosion | - | 0.9634 | 96.34% |
| Eye irritation | + | 0.8133 | 81.33% |
| Skin irritation | - | 0.7827 | 78.27% |
| Skin corrosion | - | 0.9848 | 98.48% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5569 | 55.69% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8781 | 87.81% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6754 | 67.54% |
| Acute Oral Toxicity (c) | II | 0.6988 | 69.88% |
| Estrogen receptor binding | - | 0.5075 | 50.75% |
| Androgen receptor binding | + | 0.6785 | 67.85% |
| Thyroid receptor binding | - | 0.6833 | 68.33% |
| Glucocorticoid receptor binding | + | 0.5592 | 55.92% |
| Aromatase binding | + | 0.6057 | 60.57% |
| PPAR gamma | + | 0.5883 | 58.83% |
| Honey bee toxicity | - | 0.7845 | 78.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6621 | 66.21% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 93.93% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.97% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.33% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.13% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.75% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.76% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.67% | 89.00% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 85.51% | 95.72% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.44% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.44% | 93.65% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.18% | 93.31% |
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 | 102583472 |
| LOTUS | LTS0055926 |
| wikiData | Q75068830 |