1,3,8-Trihydroxy-9-methoxy-11H-benzofuro[2,3-b][1]benzopyran-11-one
| Internal ID | c3ee74e3-7060-46c5-80a5-545743e1b2a1 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 1,3,8-trihydroxy-9-methoxy-[1]benzofuro[2,3-b]chromen-11-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C3=C(O2)OC4=CC(=CC(=C4C3=O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C3=C(O2)OC4=CC(=CC(=C4C3=O)O)O)O |
| InChI | InChI=1S/C16H10O7/c1-21-11-4-7-10(5-8(11)18)22-16-13(7)15(20)14-9(19)2-6(17)3-12(14)23-16/h2-5,17-19H,1H3 |
| InChI Key | KOIJKAWJZPBTDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H10O7 |
| Molecular Weight | 314.25 g/mol |
| Exact Mass | 314.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,3,8-Trihydroxy-9-methoxy-11H-benzofuro[2,3-b][1]benzopyran-11-one](https://plantaedb.com/storage/docs/compounds/2023/07/138-trihydroxy-9-methoxy-11h-benzofuro23-b1benzopyran-11-one.jpg "2D Structure of 1,3,8-Trihydroxy-9-methoxy-11H-benzofuro[2,3-b][1]benzopyran-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9296 | 92.96% |
| Caco-2 | + | 0.8044 | 80.44% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6775 | 67.75% |
| OATP2B1 inhibitior | - | 0.5593 | 55.93% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7856 | 78.56% |
| P-glycoprotein inhibitior | - | 0.7507 | 75.07% |
| P-glycoprotein substrate | - | 0.7849 | 78.49% |
| CYP3A4 substrate | + | 0.5407 | 54.07% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | + | 0.6970 | 69.70% |
| CYP2C9 inhibition | - | 0.5362 | 53.62% |
| CYP2C19 inhibition | + | 0.7385 | 73.85% |
| CYP2D6 inhibition | - | 0.5245 | 52.45% |
| CYP1A2 inhibition | + | 0.7859 | 78.59% |
| CYP2C8 inhibition | + | 0.6466 | 64.66% |
| CYP inhibitory promiscuity | + | 0.7480 | 74.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.3797 | 37.97% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | + | 0.7088 | 70.88% |
| Skin irritation | - | 0.6362 | 63.62% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8185 | 81.85% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6765 | 67.65% |
| Acute Oral Toxicity (c) | III | 0.6064 | 60.64% |
| Estrogen receptor binding | + | 0.9052 | 90.52% |
| Androgen receptor binding | + | 0.7706 | 77.06% |
| Thyroid receptor binding | + | 0.5676 | 56.76% |
| Glucocorticoid receptor binding | + | 0.8768 | 87.68% |
| Aromatase binding | + | 0.8231 | 82.31% |
| PPAR gamma | + | 0.8973 | 89.73% |
| Honey bee toxicity | - | 0.8548 | 85.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.8850 | 88.50% |
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 | 98.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.55% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.15% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.36% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.34% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.24% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.17% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.38% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.65% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.59% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.85% | 93.99% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.35% | 96.12% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.34% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15126297 |
| NPASS | NPC184683 |
| LOTUS | LTS0164331 |
| wikiData | Q105143834 |