1,3,9-Trimethoxy-[1]benzofuro[3,2-c]chromen-6-one
| Internal ID | b89b1b44-d381-4122-88c0-bd45d075ad43 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Coumestans |
| IUPAC Name | 1,3,9-trimethoxy-[1]benzofuro[3,2-c]chromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14O6/c1-20-9-4-5-11-12(6-9)23-17-15(11)18(19)24-14-8-10(21-2)7-13(22-3)16(14)17/h4-8H,1-3H3 |
| InChI Key | ZBFNXLHCXOLFGW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H14O6 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 67.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1,3,9-Trimethoxy-[1]benzofuro[3,2-c]chromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/139-trimethoxy-1benzofuro32-cchromen-6-one.jpg "2D Structure of 1,3,9-Trimethoxy-[1]benzofuro[3,2-c]chromen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.8366 | 83.66% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6427 | 64.27% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9515 | 95.15% |
| OATP1B3 inhibitior | + | 0.8170 | 81.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5530 | 55.30% |
| P-glycoprotein inhibitior | + | 0.8225 | 82.25% |
| P-glycoprotein substrate | - | 0.8583 | 85.83% |
| CYP3A4 substrate | - | 0.5245 | 52.45% |
| CYP2C9 substrate | - | 0.8499 | 84.99% |
| CYP2D6 substrate | - | 0.8317 | 83.17% |
| CYP3A4 inhibition | + | 0.6788 | 67.88% |
| CYP2C9 inhibition | - | 0.6946 | 69.46% |
| CYP2C19 inhibition | + | 0.7520 | 75.20% |
| CYP2D6 inhibition | + | 0.7804 | 78.04% |
| CYP1A2 inhibition | + | 0.9324 | 93.24% |
| CYP2C8 inhibition | - | 0.6847 | 68.47% |
| CYP inhibitory promiscuity | + | 0.7088 | 70.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.3442 | 34.42% |
| Eye corrosion | - | 0.9297 | 92.97% |
| Eye irritation | - | 0.5672 | 56.72% |
| Skin irritation | - | 0.7372 | 73.72% |
| Skin corrosion | - | 0.9875 | 98.75% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5748 | 57.48% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7100 | 71.00% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7153 | 71.53% |
| Acute Oral Toxicity (c) | III | 0.3886 | 38.86% |
| Estrogen receptor binding | + | 0.8964 | 89.64% |
| Androgen receptor binding | + | 0.8930 | 89.30% |
| Thyroid receptor binding | + | 0.6188 | 61.88% |
| Glucocorticoid receptor binding | + | 0.8852 | 88.52% |
| Aromatase binding | + | 0.8380 | 83.80% |
| PPAR gamma | + | 0.7228 | 72.28% |
| Honey bee toxicity | - | 0.8574 | 85.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9058 | 90.58% |
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 | 96.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.85% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.36% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.43% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.39% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.70% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.59% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.65% | 98.75% |
| CHEMBL240 | Q12809 | HERG | 84.27% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.85% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.05% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.49% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.48% | 99.17% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.08% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.79% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.51% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.41% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.30% | 99.23% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.10% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102387360 |
| LOTUS | LTS0062915 |
| wikiData | Q105370553 |