[(2S,3S)-2-[4-[(3R,3aS,6R,6aS)-6-[4-[(1S,2S)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)propyl] acetate
| Internal ID | d2afc319-2ca3-4f32-ab15-46438bdfa165 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(2S,3S)-2-[4-[(3R,3aS,6R,6aS)-6-[4-[(1S,2S)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)propyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(C(C1=CC(=C(C=C1)OC(=O)C)OC)OC(=O)C)OC2=C(C=C(C=C2OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC(COC(=O)C)C(C6=CC(=C(C=C6)OC(=O)C)OC)OC(=O)C)OC)OC |
| SMILES (Isomeric) | CC(=O)OC[C@@H]([C@H](C1=CC(=C(C=C1)OC(=O)C)OC)OC(=O)C)OC2=C(C=C(C=C2OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H](COC(=O)C)[C@H](C6=CC(=C(C=C6)OC(=O)C)OC)OC(=O)C)OC)OC |
| InChI | InChI=1S/C54H62O22/c1-27(55)67-25-47(51(73-31(5)59)33-13-15-39(71-29(3)57)41(17-33)61-7)75-53-43(63-9)19-35(20-44(53)64-10)49-37-23-70-50(38(37)24-69-49)36-21-45(65-11)54(46(22-36)66-12)76-48(26-68-28(2)56)52(74-32(6)60)34-14-16-40(72-30(4)58)42(18-34)62-8/h13-22,37-38,47-52H,23-26H2,1-12H3/t37-,38-,47+,48+,49+,50+,51+,52+/m1/s1 |
| InChI Key | BHSRFQQARRZECZ-MMYYCJIJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H62O22 |
| Molecular Weight | 1063.10 g/mol |
| Exact Mass | 1062.37327360 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3S)-2-[4-[(3R,3aS,6R,6aS)-6-[4-[(1S,2S)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d8bfa790-8651-11ee-8ebd-8de44d9fbe64.jpg "2D Structure of [(2S,3S)-2-[4-[(3R,3aS,6R,6aS)-6-[4-[(1S,2S)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)propyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.48% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.64% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.44% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.09% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.97% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.57% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.21% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.42% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.71% | 92.62% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.53% | 89.44% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.94% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.71% | 97.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.03% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.30% | 89.67% |
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.
To see more specific details click the taxa you are interested in.
| Hagenia abyssinica |
| Hedyotis lawsoniae |
| PubChem | 162961501 |
| LOTUS | LTS0214816 |
| wikiData | Q105346718 |