methyl (1R,4aR,7R,7aS)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
| Internal ID | 5c2065dd-e51f-47d6-900b-45e472197342 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1R,4aR,7R,7aS)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1C=CC23C=C(C(=O)O3)C(C4=CC=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CO[C@@H]([C@H]2[C@H]1C=C[C@@]23C=C(C(=O)O3)[C@H](C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| InChI | InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/t13-,16+,17+,18-,19+,20-,21+,24+,25-,26+/m0/s1 |
| InChI Key | HGHZVZYRYYMUTI-MWSJJUDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O13 |
| Molecular Weight | 548.50 g/mol |
| Exact Mass | 548.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4aR,7R,7aS)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/28d74080-8755-11ee-abf1-e79a75d9d421.jpg "2D Structure of methyl (1R,4aR,7R,7aS)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.43% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.55% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.32% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.08% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.01% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.01% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.23% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.32% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.71% | 95.89% |
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.
| Morinda morindoides |
| PubChem | 162968821 |
| LOTUS | LTS0142588 |
| wikiData | Q105027754 |