[4,5-Dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate
| Internal ID | dff4c98d-e04b-43e1-b1ed-2549b01ffa42 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate |
| SMILES (Canonical) | CC12CCC(C(C1C(CCC2OC(=O)C(CC3=CC=C(C=C3)O)O)(COC4C(C(C(C(O4)CO)O)O)O)O)O)C(=C)C(=O)OC |
| SMILES (Isomeric) | CC12CCC(C(C1C(CCC2OC(=O)C(CC3=CC=C(C=C3)O)O)(COC4C(C(C(C(O4)CO)O)O)O)O)O)C(=C)C(=O)OC |
| InChI | InChI=1S/C31H44O14/c1-15(27(39)42-3)18-8-10-30(2)21(45-28(40)19(34)12-16-4-6-17(33)7-5-16)9-11-31(41,26(30)22(18)35)14-43-29-25(38)24(37)23(36)20(13-32)44-29/h4-7,18-26,29,32-38,41H,1,8-14H2,2-3H3 |
| InChI Key | HQGIZPPLRDFZMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O14 |
| Molecular Weight | 640.70 g/mol |
| Exact Mass | 640.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1ab63c80-869a-11ee-b0d9-6b6a37e91cc3.jpg "2D Structure of [4,5-Dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate")
| 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 | 99.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.66% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.00% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.19% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.34% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.15% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.67% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.40% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.72% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.76% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.48% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.23% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.89% | 96.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.79% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.38% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.82% | 89.67% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.83% | 94.97% |
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.
| Ixeris repens |
| PubChem | 14733698 |
| LOTUS | LTS0154169 |
| wikiData | Q105032231 |