8-(9,10-Dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl)-10-hydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione
| Internal ID | edf89c54-ddaf-412e-87da-9af63f41c8da |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 8-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl)-10-hydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione |
| SMILES (Canonical) | CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C5=C(C6=C(CC(OC6=O)C)C=C5C=C4OC)O)O |
| SMILES (Isomeric) | CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C5=C(C6=C(CC(OC6=O)C)C=C5C=C4OC)O)O |
| InChI | InChI=1S/C30H24O11/c1-10-5-12-7-14-9-16(38-3)21(25(33)17(14)24(32)18(12)29(36)40-10)22-27(35)20-15(23(31)28(22)39-4)8-13-6-11(2)41-30(37)19(13)26(20)34/h7-11,32-34H,5-6H2,1-4H3 |
| InChI Key | CKVKZAJXACTIEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H24O11 |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 8-(9,10-Dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl)-10-hydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/5e9125d0-861c-11ee-8fdf-6777fb711f0e.jpg "2D Structure of 8-(9,10-Dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl)-10-hydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8838 | 88.38% |
| Caco-2 | - | 0.7575 | 75.75% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5614 | 56.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6446 | 64.46% |
| P-glycoprotein inhibitior | + | 0.7146 | 71.46% |
| P-glycoprotein substrate | - | 0.6462 | 64.62% |
| CYP3A4 substrate | + | 0.6217 | 62.17% |
| CYP2C9 substrate | + | 0.6156 | 61.56% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | - | 0.6662 | 66.62% |
| CYP2C9 inhibition | - | 0.6270 | 62.70% |
| CYP2C19 inhibition | - | 0.6328 | 63.28% |
| CYP2D6 inhibition | - | 0.7933 | 79.33% |
| CYP1A2 inhibition | - | 0.8280 | 82.80% |
| CYP2C8 inhibition | - | 0.5740 | 57.40% |
| CYP inhibitory promiscuity | + | 0.5676 | 56.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5273 | 52.73% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8246 | 82.46% |
| Skin irritation | - | 0.7620 | 76.20% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4627 | 46.27% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5767 | 57.67% |
| skin sensitisation | - | 0.8596 | 85.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5862 | 58.62% |
| Acute Oral Toxicity (c) | I | 0.5813 | 58.13% |
| Estrogen receptor binding | + | 0.8302 | 83.02% |
| Androgen receptor binding | + | 0.5610 | 56.10% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8169 | 81.69% |
| Aromatase binding | + | 0.6544 | 65.44% |
| PPAR gamma | + | 0.6005 | 60.05% |
| Honey bee toxicity | - | 0.7958 | 79.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5149 | 51.49% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 | 98.73% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.37% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.32% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.38% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.79% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.98% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.93% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.89% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.81% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.17% | 93.03% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.00% | 94.42% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.49% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.50% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.25% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.96% | 82.38% |
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 | 41492 |
| LOTUS | LTS0110922 |
| wikiData | Q104962920 |