8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromene-1,6,9-trione
| Internal ID | df8b2edf-3a82-4091-a1ce-e26392d9a40e |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromene-1,6,9-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H22O11/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/h6-10,32-34H,5H2,1-4H3/t10-/m1/s1 |
| InChI Key | XTLVOMKJTYVAQE-SNVBAGLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H22O11 |
| Molecular Weight | 558.50 g/mol |
| Exact Mass | 558.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromene-1,6,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/8a231600-876b-11ee-960a-a91927613ce9.jpg "2D Structure of 8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromene-1,6,9-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8838 | 88.38% |
| Caco-2 | - | 0.7342 | 73.42% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5614 | 56.14% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8773 | 87.73% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8553 | 85.53% |
| P-glycoprotein inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6622 | 66.22% |
| CYP2C9 substrate | + | 0.6548 | 65.48% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| 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 | + | 0.5389 | 53.89% |
| CYP inhibitory promiscuity | + | 0.5676 | 56.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5273 | 52.73% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8421 | 84.21% |
| Skin irritation | - | 0.7620 | 76.20% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | + | 0.5263 | 52.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6470 | 64.70% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8596 | 85.96% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7331 | 73.31% |
| Acute Oral Toxicity (c) | I | 0.5813 | 58.13% |
| Estrogen receptor binding | + | 0.8230 | 82.30% |
| Androgen receptor binding | + | 0.6964 | 69.64% |
| Thyroid receptor binding | + | 0.5160 | 51.60% |
| Glucocorticoid receptor binding | + | 0.8326 | 83.26% |
| Aromatase binding | + | 0.6332 | 63.32% |
| PPAR gamma | + | 0.6407 | 64.07% |
| Honey bee toxicity | - | 0.7774 | 77.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.99% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.52% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.37% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.14% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.21% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.14% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.92% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.18% | 96.67% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.88% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.30% | 94.42% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.36% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.93% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.61% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.18% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.06% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.97% | 95.89% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.03% | 94.03% |
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 | 101305708 |
| LOTUS | LTS0160710 |
| wikiData | Q105341648 |