6-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromen-5-yl)methyl]-5,7-dihydroxy-2,8-dimethylchromen-4-one
| Internal ID | e4ced73c-3cb3-4b65-9c24-30ce071a422b |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 6-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromen-5-yl)methyl]-5,7-dihydroxy-2,8-dimethylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O8/c1-9-5-12-13(21(27)23(4,29)22(28)15(12)8-30-9)7-14-18(25)11(3)20-17(19(14)26)16(24)6-10(2)31-20/h5-6,8,22,25-26,28-29H,7H2,1-4H3 |
| InChI Key | HCHRGLQLQWKNMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O8 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromen-5-yl)methyl]-5,7-dihydroxy-2,8-dimethylchromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/61fc70d0-85f2-11ee-b2f2-dfc8c23d5747.jpg "2D Structure of 6-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromen-5-yl)methyl]-5,7-dihydroxy-2,8-dimethylchromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8677 | 86.77% |
| Caco-2 | - | 0.5234 | 52.34% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6028 | 60.28% |
| OATP2B1 inhibitior | + | 0.5776 | 57.76% |
| OATP1B1 inhibitior | + | 0.7564 | 75.64% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4641 | 46.41% |
| P-glycoprotein inhibitior | - | 0.6588 | 65.88% |
| P-glycoprotein substrate | - | 0.5268 | 52.68% |
| CYP3A4 substrate | + | 0.6659 | 66.59% |
| CYP2C9 substrate | - | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.8490 | 84.90% |
| CYP3A4 inhibition | - | 0.8668 | 86.68% |
| CYP2C9 inhibition | + | 0.6472 | 64.72% |
| CYP2C19 inhibition | - | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.8784 | 87.84% |
| CYP1A2 inhibition | - | 0.5707 | 57.07% |
| CYP2C8 inhibition | + | 0.5677 | 56.77% |
| CYP inhibitory promiscuity | - | 0.5308 | 53.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5396 | 53.96% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8449 | 84.49% |
| Skin irritation | - | 0.6814 | 68.14% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | + | 0.5636 | 56.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4381 | 43.81% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7521 | 75.21% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7319 | 73.19% |
| Acute Oral Toxicity (c) | III | 0.4202 | 42.02% |
| Estrogen receptor binding | + | 0.9144 | 91.44% |
| Androgen receptor binding | + | 0.6373 | 63.73% |
| Thyroid receptor binding | + | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | + | 0.8228 | 82.28% |
| Aromatase binding | + | 0.6318 | 63.18% |
| PPAR gamma | + | 0.7412 | 74.12% |
| Honey bee toxicity | - | 0.7783 | 77.83% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 | 98.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.94% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.60% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.67% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.26% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.40% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.59% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.74% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.95% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.74% | 95.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.72% | 83.82% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.29% | 85.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.92% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.72% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.20% | 90.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.63% | 96.00% |
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 | 162849556 |
| LOTUS | LTS0157059 |
| wikiData | Q104167699 |