2-Methyl-6-[[3,4,5-trihydroxy-6-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | dec7e2f2-16ad-4f21-a152-2b881d43c74c |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 2-methyl-6-[[3,4,5-trihydroxy-6-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C4C5COC(C5CO4)C6=CC(=C(C=C6)O)OC)OC)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C4C5COC(C5CO4)C6=CC(=C(C=C6)O)OC)OC)O)O)O)O)O)O |
| InChI | InChI=1S/C32H42O15/c1-13-23(34)25(36)27(38)31(45-13)44-12-22-24(35)26(37)28(39)32(47-22)46-19-7-5-15(9-21(19)41-3)30-17-11-42-29(16(17)10-43-30)14-4-6-18(33)20(8-14)40-2/h4-9,13,16-17,22-39H,10-12H2,1-3H3 |
| InChI Key | GEGNXQRNXQAJGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O15 |
| Molecular Weight | 666.70 g/mol |
| Exact Mass | 666.25237063 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-6-[[3,4,5-trihydroxy-6-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/26796700-82b3-11ee-b2d4-a725a418ca49.jpg "2D Structure of 2-Methyl-6-[[3,4,5-trihydroxy-6-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5913 | 59.13% |
| Caco-2 | - | 0.8796 | 87.96% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7548 | 75.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6115 | 61.15% |
| P-glycoprotein inhibitior | + | 0.5855 | 58.55% |
| P-glycoprotein substrate | - | 0.5971 | 59.71% |
| CYP3A4 substrate | + | 0.5998 | 59.98% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.7876 | 78.76% |
| CYP3A4 inhibition | - | 0.8756 | 87.56% |
| CYP2C9 inhibition | - | 0.8055 | 80.55% |
| CYP2C19 inhibition | - | 0.6714 | 67.14% |
| CYP2D6 inhibition | - | 0.8936 | 89.36% |
| CYP1A2 inhibition | - | 0.8564 | 85.64% |
| CYP2C8 inhibition | + | 0.6543 | 65.43% |
| CYP inhibitory promiscuity | + | 0.5071 | 50.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5718 | 57.18% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | - | 0.8513 | 85.13% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7081 | 70.81% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8908 | 89.08% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9624 | 96.24% |
| Acute Oral Toxicity (c) | III | 0.6635 | 66.35% |
| Estrogen receptor binding | + | 0.7526 | 75.26% |
| Androgen receptor binding | + | 0.5394 | 53.94% |
| Thyroid receptor binding | + | 0.5198 | 51.98% |
| Glucocorticoid receptor binding | + | 0.6299 | 62.99% |
| Aromatase binding | - | 0.5300 | 53.00% |
| PPAR gamma | + | 0.6722 | 67.22% |
| Honey bee toxicity | - | 0.8324 | 83.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9483 | 94.83% |
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 | 99.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.58% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.08% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.26% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.39% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.36% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.35% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.80% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.08% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.65% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.15% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.14% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.21% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.65% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.86% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.85% | 86.92% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.61% | 97.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3802021 |
| LOTUS | LTS0028087 |
| wikiData | Q105007157 |