[3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] 7-hydroxyhexadeca-2,4,8,10-tetraenoate
| Internal ID | 0e0e1fb6-1d9a-470a-8171-46344d2a40f3 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] 7-hydroxyhexadeca-2,4,8,10-tetraenoate |
| SMILES (Canonical) | CCCCCC=CC=CC(CC=CC=CC(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=CC=C5)O)O)O)O |
| SMILES (Isomeric) | CCCCCC=CC=CC(CC=CC=CC(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=CC=C5)O)O)O)O |
| InChI | InChI=1S/C44H54O16/c1-2-3-4-5-6-7-12-17-29(46)18-13-9-14-19-35(50)58-41-40(32(24-45)60-44(42(41)54)36-28(25-56-44)22-30(47)23-31(36)48)59-43-39(53)38(52)37(51)33(57-43)26-55-34(49)21-20-27-15-10-8-11-16-27/h6-17,19-23,29,32-33,37-43,45-48,51-54H,2-5,18,24-26H2,1H3 |
| InChI Key | HBUHGNHKDUGKCO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H54O16 |
| Molecular Weight | 838.90 g/mol |
| Exact Mass | 838.34118563 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] 7-hydroxyhexadeca-2,4,8,10-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/34d71e80-855a-11ee-bebe-f5844b5b6c8c.jpg "2D Structure of [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] 7-hydroxyhexadeca-2,4,8,10-tetraenoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.92% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.69% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.57% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.35% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.55% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.47% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.21% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.51% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.24% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.83% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.51% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.32% | 83.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.45% | 96.47% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.20% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.99% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.71% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.51% | 91.49% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.34% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.34% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.19% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.84% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.49% | 97.21% |
| CHEMBL5028 | O14672 | ADAM10 | 82.11% | 97.50% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.00% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85220971 |
| LOTUS | LTS0214256 |
| wikiData | Q104167688 |