[(3R,4S)-5-[(3S,4R)-4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
| Internal ID | 4af4ed89-ad02-4379-882a-2262f55cfb19 |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | [(3R,4S)-5-[(3S,4R)-4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H38O12/c1-15-35(47-17(3)37)31-23(13-45-15)33(39)27-21(9-19(41-5)11-25(27)43-7)29(31)30-22-10-20(42-6)12-26(44-8)28(22)34(40)24-14-46-16(2)36(32(24)30)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3/t15-,16+,35-,36+ |
| InChI Key | PEDZYCDSAWVMRN-CUFGOJFPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H38O12 |
| Molecular Weight | 662.70 g/mol |
| Exact Mass | 662.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 6.15 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3R,4S)-5-[(3S,4R)-4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3c4a9fb0-8848-11ee-81bf-7fadc757ba1a.jpg "2D Structure of [(3R,4S)-5-[(3S,4R)-4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9350 | 93.50% |
| Caco-2 | - | 0.7219 | 72.19% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7112 | 71.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.8804 | 88.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9659 | 96.59% |
| P-glycoprotein inhibitior | + | 0.8261 | 82.61% |
| P-glycoprotein substrate | - | 0.5682 | 56.82% |
| CYP3A4 substrate | + | 0.6083 | 60.83% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7790 | 77.90% |
| CYP3A4 inhibition | - | 0.9536 | 95.36% |
| CYP2C9 inhibition | - | 0.7531 | 75.31% |
| CYP2C19 inhibition | - | 0.8454 | 84.54% |
| CYP2D6 inhibition | - | 0.9711 | 97.11% |
| CYP1A2 inhibition | - | 0.8929 | 89.29% |
| CYP2C8 inhibition | + | 0.4505 | 45.05% |
| CYP inhibitory promiscuity | - | 0.8430 | 84.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6758 | 67.58% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8835 | 88.35% |
| Skin irritation | - | 0.8338 | 83.38% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | + | 0.6063 | 60.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3715 | 37.15% |
| Micronuclear | + | 0.6374 | 63.74% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9164 | 91.64% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8533 | 85.33% |
| Acute Oral Toxicity (c) | III | 0.6867 | 68.67% |
| Estrogen receptor binding | + | 0.7803 | 78.03% |
| Androgen receptor binding | + | 0.6963 | 69.63% |
| Thyroid receptor binding | + | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | + | 0.7712 | 77.12% |
| Aromatase binding | + | 0.5880 | 58.80% |
| PPAR gamma | + | 0.6876 | 68.76% |
| Honey bee toxicity | - | 0.7861 | 78.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5096 | 50.96% |
| Fish aquatic toxicity | + | 0.9622 | 96.22% |
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 | 99.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.09% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.67% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.38% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.01% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.67% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.11% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.59% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.99% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.21% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.89% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.88% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.40% | 89.50% |
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 | 163041378 |
| LOTUS | LTS0097315 |
| wikiData | Q105206940 |