[6-(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 | 40a12f81-f2dc-413d-bd2f-9b916ec2fdef |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | [6-(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) | CC1C(C2=C(CO1)C(=C3C(=C2)C(=C(C=C3OC)OC)C4=C5C(C(OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)OC(=O)C)O)OC(=O)C |
| SMILES (Isomeric) | CC1C(C2=C(CO1)C(=C3C(=C2)C(=C(C=C3OC)OC)C4=C5C(C(OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)OC(=O)C)O)OC(=O)C |
| InChI | InChI=1S/C36H38O12/c1-15-35(47-17(3)37)20-11-22-28(26(43-7)12-27(44-8)30(22)33(39)23(20)13-45-15)31-21-9-19(41-5)10-25(42-6)29(21)34(40)24-14-46-16(2)36(32(24)31)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3 |
| InChI Key | JCDFFJNDAXRABU-UHFFFAOYSA-N |
| Popularity | 0 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 [6-(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/2023/11/060b0770-854c-11ee-9bb2-7519baa10293.jpg "2D Structure of [6-(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 | - | 0.7249 | 72.49% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7112 | 71.12% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.8804 | 88.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9445 | 94.45% |
| P-glycoprotein inhibitior | + | 0.8519 | 85.19% |
| P-glycoprotein substrate | + | 0.5436 | 54.36% |
| CYP3A4 substrate | + | 0.6559 | 65.59% |
| 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 | + | 0.6173 | 61.73% |
| CYP inhibitory promiscuity | - | 0.8430 | 84.30% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6758 | 67.58% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.8338 | 83.38% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | + | 0.6163 | 61.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3828 | 38.28% |
| Micronuclear | + | 0.6374 | 63.74% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9164 | 91.64% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8492 | 84.92% |
| Acute Oral Toxicity (c) | III | 0.6867 | 68.67% |
| Estrogen receptor binding | + | 0.7984 | 79.84% |
| Androgen receptor binding | + | 0.6679 | 66.79% |
| Thyroid receptor binding | + | 0.5835 | 58.35% |
| Glucocorticoid receptor binding | + | 0.8291 | 82.91% |
| Aromatase binding | + | 0.6292 | 62.92% |
| PPAR gamma | + | 0.6501 | 65.01% |
| Honey bee toxicity | - | 0.7337 | 73.37% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5296 | 52.96% |
| 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 | 99.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.57% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.37% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.10% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.55% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.05% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.35% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.69% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.32% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.43% | 92.62% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.99% | 97.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.44% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.85% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.09% | 89.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.06% | 94.42% |
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 | 75971727 |
| LOTUS | LTS0215474 |
| wikiData | Q104169380 |