1,3,7-Trihydroxy-9-methoxy-8-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
| Internal ID | 397d20d7-30e3-4104-85d2-6dd478246df7 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Coumestans |
| IUPAC Name | 1,3,7-trihydroxy-9-methoxy-8-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O7/c1-9(2)4-5-11-13(26-3)8-15-17(19(11)24)18-20(27-15)16-12(23)6-10(22)7-14(16)28-21(18)25/h4,6-8,22-24H,5H2,1-3H3 |
| InChI Key | AOUOJLLMRHYNMM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H18O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1,3,7-Trihydroxy-9-methoxy-8-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/137-trihydroxy-9-methoxy-8-3-methylbut-2-enyl-1benzofuro32-cchromen-6-one.jpg "2D Structure of 1,3,7-Trihydroxy-9-methoxy-8-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.5618 | 56.18% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6799 | 67.99% |
| OATP2B1 inhibitior | - | 0.5633 | 56.33% |
| OATP1B1 inhibitior | + | 0.8476 | 84.76% |
| OATP1B3 inhibitior | + | 0.7959 | 79.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6060 | 60.60% |
| P-glycoprotein inhibitior | - | 0.5329 | 53.29% |
| P-glycoprotein substrate | - | 0.6520 | 65.20% |
| CYP3A4 substrate | + | 0.5639 | 56.39% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8213 | 82.13% |
| CYP3A4 inhibition | - | 0.5208 | 52.08% |
| CYP2C9 inhibition | + | 0.8003 | 80.03% |
| CYP2C19 inhibition | + | 0.7857 | 78.57% |
| CYP2D6 inhibition | - | 0.5991 | 59.91% |
| CYP1A2 inhibition | + | 0.7045 | 70.45% |
| CYP2C8 inhibition | + | 0.5282 | 52.82% |
| CYP inhibitory promiscuity | + | 0.8990 | 89.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4872 | 48.72% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.5370 | 53.70% |
| Skin irritation | - | 0.7563 | 75.63% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6345 | 63.45% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7762 | 77.62% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7211 | 72.11% |
| Acute Oral Toxicity (c) | III | 0.4702 | 47.02% |
| Estrogen receptor binding | + | 0.9299 | 92.99% |
| Androgen receptor binding | + | 0.7183 | 71.83% |
| Thyroid receptor binding | + | 0.5246 | 52.46% |
| Glucocorticoid receptor binding | + | 0.8881 | 88.81% |
| Aromatase binding | + | 0.7351 | 73.51% |
| PPAR gamma | + | 0.8839 | 88.39% |
| Honey bee toxicity | - | 0.7685 | 76.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 99.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.71% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.25% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 92.15% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.06% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.06% | 99.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.19% | 98.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.35% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.48% | 89.34% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.16% | 96.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.93% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.53% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.54% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.38% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.22% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.81% | 97.21% |
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 | 11596078 |
| LOTUS | LTS0111201 |
| wikiData | Q104915955 |