(3R)-3,5-dihydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carbaldehyde
| Internal ID | 85258dcd-1026-4ba6-a5f8-136d584c2a3b |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3R)-3,5-dihydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carbaldehyde |
| SMILES (Canonical) | CC1=C(C(=C2C(OC(=O)C2=C1OC)O)C=O)O |
| SMILES (Isomeric) | CC1=C(C(=C2[C@@H](OC(=O)C2=C1OC)O)C=O)O |
| InChI | InChI=1S/C11H10O6/c1-4-8(13)5(3-12)6-7(9(4)16-2)11(15)17-10(6)14/h3,10,13-14H,1-2H3/t10-/m1/s1 |
| InChI Key | BHVGIMSTMICYNZ-SNVBAGLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10O6 |
| Molecular Weight | 238.19 g/mol |
| Exact Mass | 238.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | - | 0.8212 | 82.12% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7782 | 77.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7160 | 71.60% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9461 | 94.61% |
| P-glycoprotein inhibitior | - | 0.9115 | 91.15% |
| P-glycoprotein substrate | - | 0.9207 | 92.07% |
| CYP3A4 substrate | + | 0.5215 | 52.15% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.9195 | 91.95% |
| CYP2C9 inhibition | - | 0.5238 | 52.38% |
| CYP2C19 inhibition | - | 0.7929 | 79.29% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | + | 0.6257 | 62.57% |
| CYP2C8 inhibition | - | 0.7973 | 79.73% |
| CYP inhibitory promiscuity | - | 0.7469 | 74.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8583 | 85.83% |
| Carcinogenicity (trinary) | Non-required | 0.5523 | 55.23% |
| Eye corrosion | - | 0.9156 | 91.56% |
| Eye irritation | + | 0.5611 | 56.11% |
| Skin irritation | - | 0.7014 | 70.14% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8350 | 83.50% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6344 | 63.44% |
| Acute Oral Toxicity (c) | II | 0.5805 | 58.05% |
| Estrogen receptor binding | - | 0.5950 | 59.50% |
| Androgen receptor binding | - | 0.6328 | 63.28% |
| Thyroid receptor binding | - | 0.6906 | 69.06% |
| Glucocorticoid receptor binding | - | 0.5390 | 53.90% |
| Aromatase binding | - | 0.7880 | 78.80% |
| PPAR gamma | - | 0.5494 | 54.94% |
| Honey bee toxicity | - | 0.8733 | 87.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9315 | 93.15% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.73% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.23% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.91% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.25% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.79% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.77% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.36% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.86% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.00% | 98.21% |
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 | 162988063 |
| LOTUS | LTS0041870 |
| wikiData | Q104936255 |