10-hydroxy-8-[(3R)-10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3,4-dihydrobenzo[g]isochromen-8-yl]-7-methoxy-3-methylbenzo[g]isochromene-1,6,9-trione
| Internal ID | 2fdb2442-ef77-4240-a0ac-1bc7f3514629 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 10-hydroxy-8-[(3R)-10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3,4-dihydrobenzo[g]isochromen-8-yl]-7-methoxy-3-methylbenzo[g]isochromene-1,6,9-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H20O12/c1-9-5-11-7-13-17(23(33)15(11)29(37)41-9)25(35)19(27(39-3)21(13)31)20-26(36)18-14(22(32)28(20)40-4)8-12-6-10(2)42-30(38)16(12)24(18)34/h5,7-8,10,33-34H,6H2,1-4H3/t10-/m1/s1 |
| InChI Key | FWPNUDGFIYCCNI-SNVBAGLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H20O12 |
| Molecular Weight | 572.50 g/mol |
| Exact Mass | 572.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10-hydroxy-8-[(3R)-10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3,4-dihydrobenzo[g]isochromen-8-yl]-7-methoxy-3-methylbenzo[g]isochromene-1,6,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/c3f8ea10-879d-11ee-8af5-af1a9c2dda79.jpg "2D Structure of 10-hydroxy-8-[(3R)-10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3,4-dihydrobenzo[g]isochromen-8-yl]-7-methoxy-3-methylbenzo[g]isochromene-1,6,9-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9364 | 93.64% |
| Caco-2 | - | 0.7510 | 75.10% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6933 | 69.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9095 | 90.95% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6372 | 63.72% |
| P-glycoprotein inhibitior | + | 0.7542 | 75.42% |
| P-glycoprotein substrate | - | 0.5763 | 57.63% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | + | 0.6642 | 66.42% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | - | 0.8147 | 81.47% |
| CYP2C9 inhibition | - | 0.5739 | 57.39% |
| CYP2C19 inhibition | - | 0.5672 | 56.72% |
| CYP2D6 inhibition | - | 0.8267 | 82.67% |
| CYP1A2 inhibition | - | 0.8235 | 82.35% |
| CYP2C8 inhibition | - | 0.6083 | 60.83% |
| CYP inhibitory promiscuity | - | 0.5063 | 50.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5220 | 52.20% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8485 | 84.85% |
| Skin irritation | - | 0.7738 | 77.38% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | + | 0.5663 | 56.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4135 | 41.35% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8643 | 86.43% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7051 | 70.51% |
| Acute Oral Toxicity (c) | I | 0.5829 | 58.29% |
| Estrogen receptor binding | + | 0.8099 | 80.99% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.5543 | 55.43% |
| Glucocorticoid receptor binding | + | 0.8120 | 81.20% |
| Aromatase binding | + | 0.6313 | 63.13% |
| PPAR gamma | + | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.7882 | 78.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 99.24% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.67% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.76% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.73% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.29% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.88% | 96.21% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.32% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.45% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.64% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.18% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.99% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.72% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.26% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.78% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.73% | 98.75% |
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 | 101305717 |
| LOTUS | LTS0069825 |
| wikiData | Q105003471 |