ES-242-7
| Internal ID | fd090205-2bb6-46ca-90b4-8d9fe831233d |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | 5-(10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-6-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol |
| SMILES (Canonical) | CC1CC2=CC3=C(C(=CC(=C3C4=C5C(C(OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)O)OC)OC)C(=C2CO1)O |
| SMILES (Isomeric) | CC1CC2=CC3=C(C(=CC(=C3C4=C5C(C(OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)O)OC)OC)C(=C2CO1)O |
| InChI | InChI=1S/C32H34O9/c1-14-7-16-8-18-25(23(38-5)11-24(39-6)26(18)31(34)20(16)12-40-14)28-19-9-17(36-3)10-22(37-4)27(19)32(35)21-13-41-15(2)30(33)29(21)28/h8-11,14-15,30,33-35H,7,12-13H2,1-6H3 |
| InChI Key | FGZGYRPJGRFPGD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H34O9 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:189342 |
| 5-(10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-6-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9388 | 93.88% |
| Caco-2 | - | 0.5655 | 56.55% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7086 | 70.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9016 | 90.16% |
| P-glycoprotein inhibitior | + | 0.7496 | 74.96% |
| P-glycoprotein substrate | + | 0.5606 | 56.06% |
| CYP3A4 substrate | + | 0.6377 | 63.77% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | + | 0.5173 | 51.73% |
| CYP3A4 inhibition | - | 0.8466 | 84.66% |
| CYP2C9 inhibition | - | 0.7796 | 77.96% |
| CYP2C19 inhibition | - | 0.5979 | 59.79% |
| CYP2D6 inhibition | - | 0.8853 | 88.53% |
| CYP1A2 inhibition | - | 0.6703 | 67.03% |
| CYP2C8 inhibition | + | 0.5148 | 51.48% |
| CYP inhibitory promiscuity | - | 0.7253 | 72.53% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6015 | 60.15% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8892 | 88.92% |
| Skin irritation | - | 0.8259 | 82.59% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | + | 0.7263 | 72.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6969 | 69.69% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9025 | 90.25% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9275 | 92.75% |
| Acute Oral Toxicity (c) | III | 0.6993 | 69.93% |
| Estrogen receptor binding | + | 0.7874 | 78.74% |
| Androgen receptor binding | + | 0.5899 | 58.99% |
| Thyroid receptor binding | + | 0.6307 | 63.07% |
| Glucocorticoid receptor binding | + | 0.8469 | 84.69% |
| Aromatase binding | + | 0.6659 | 66.59% |
| PPAR gamma | + | 0.7258 | 72.58% |
| Honey bee toxicity | - | 0.7845 | 78.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6051 | 60.51% |
| Fish aquatic toxicity | + | 0.9453 | 94.53% |
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 | 99.19% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.71% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.83% | 93.99% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 92.43% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.62% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.34% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.30% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 87.43% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.17% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.87% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.14% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.28% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.78% | 97.09% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.69% | 88.48% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.49% | 97.31% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.64% | 92.68% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.44% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.14% | 98.95% |
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 | 101635661 |
| LOTUS | LTS0260450 |
| wikiData | Q77424134 |