methyl 1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
| Internal ID | 692ac43c-164f-45fe-8dd1-55c1bfabaff9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl 1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CC34C=C(C(=O)O4)C(C5=CC=C(C=C5)O)O)C(=CO2)C(=O)OC)O)O)O |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CC34C=C(C(=O)O4)C(C5=CC=C(C=C5)O)O)C(=CO2)C(=O)OC)O)O)O |
| InChI | InChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3 |
| InChI Key | BDUPWFOFVQZENO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H30O14 |
| Molecular Weight | 590.50 g/mol |
| Exact Mass | 590.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of methyl 1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/98f7e060-8671-11ee-aa1b-e7157aa8d7b4.jpg "2D Structure of methyl 1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[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 | 99.86% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.08% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.86% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.81% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.28% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.08% | 94.80% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.78% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.53% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.12% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.87% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.83% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.11% | 97.21% |
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 | 73093346 |
| LOTUS | LTS0075847 |
| wikiData | Q104924742 |