7-(Hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
| Internal ID | f3044a0c-443f-45d6-8f73-fd845ac13420 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(CC=C4CO)C(=CO3)C(=O)O)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(CC=C4CO)C(=CO3)C(=O)O)O)O)O |
| InChI | InChI=1S/C27H32O14/c1-36-16-7-12(8-17(37-2)21(16)30)3-6-19(29)38-11-18-22(31)23(32)24(33)27(40-18)41-26-20-13(9-28)4-5-14(20)15(10-39-26)25(34)35/h3-4,6-8,10,14,18,20,22-24,26-28,30-33H,5,9,11H2,1-2H3,(H,34,35) |
| InChI Key | LOIZMVRTZLZNEZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O14 |
| Molecular Weight | 580.50 g/mol |
| Exact Mass | 580.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 7-(Hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3184b670-8642-11ee-92b5-87ab63265b20.jpg "2D Structure of 7-(Hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid")
| 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 | 98.60% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.03% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.37% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.71% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.17% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.23% | 97.09% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 87.07% | 98.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.98% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.71% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.35% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 84.83% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.19% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.17% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.12% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.57% | 96.61% |
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.
| Gardenia jasminoides |
| PubChem | 162989220 |
| LOTUS | LTS0192376 |
| wikiData | Q105154746 |