7-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromen-5-yl)methyl]-6,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
| Internal ID | aa9ea4de-1c56-495e-9d00-ec738f6b14bd |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 7-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromen-5-yl)methyl]-6,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O8/c1-9-5-13-14(20(26)23(4,29)21(27)16(13)8-30-9)7-15-18(24)11(3)12-6-10(2)31-22(28)17(12)19(15)25/h5,8,10,21,24-25,27,29H,6-7H2,1-4H3 |
| InChI Key | UJXVDLGXWVPAKY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O8 |
| Molecular Weight | 428.40 g/mol |
| Exact Mass | 428.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromen-5-yl)methyl]-6,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/392ca520-832b-11ee-8c04-7390a63e37fe.jpg "2D Structure of 7-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromen-5-yl)methyl]-6,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9114 | 91.14% |
| Caco-2 | - | 0.5557 | 55.57% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5655 | 56.55% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.7426 | 74.26% |
| OATP1B3 inhibitior | + | 0.8408 | 84.08% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6133 | 61.33% |
| P-glycoprotein inhibitior | - | 0.6431 | 64.31% |
| P-glycoprotein substrate | - | 0.5395 | 53.95% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.8854 | 88.54% |
| CYP2C9 inhibition | - | 0.6805 | 68.05% |
| CYP2C19 inhibition | - | 0.8125 | 81.25% |
| CYP2D6 inhibition | - | 0.9050 | 90.50% |
| CYP1A2 inhibition | - | 0.7437 | 74.37% |
| CYP2C8 inhibition | + | 0.5394 | 53.94% |
| CYP inhibitory promiscuity | - | 0.8310 | 83.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5453 | 54.53% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8013 | 80.13% |
| Skin irritation | - | 0.6199 | 61.99% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5818 | 58.18% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6712 | 67.12% |
| skin sensitisation | - | 0.7851 | 78.51% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7035 | 70.35% |
| Acute Oral Toxicity (c) | I | 0.4094 | 40.94% |
| Estrogen receptor binding | + | 0.8633 | 86.33% |
| Androgen receptor binding | + | 0.6001 | 60.01% |
| Thyroid receptor binding | + | 0.5706 | 57.06% |
| Glucocorticoid receptor binding | + | 0.7988 | 79.88% |
| Aromatase binding | + | 0.6035 | 60.35% |
| PPAR gamma | + | 0.6938 | 69.38% |
| Honey bee toxicity | - | 0.7887 | 78.87% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6150 | 61.50% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.54% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.85% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.66% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.86% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.91% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.72% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.28% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.22% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.83% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.57% | 94.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.67% | 96.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.57% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.31% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.16% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065246 |
| LOTUS | LTS0052763 |
| wikiData | Q105268869 |