[5-[[6-[Cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[(2-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | 688f3fde-2a58-4efe-b407-016f8899153b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [5-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[(2-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H51NO21/c1-56-25-10-6-5-9-23(25)37(53)57-16-27-30(46)33(49)35(51)41(64-27)65-39-29-21(14-45)11-12-22(29)24(15-58-39)38(54)60-18-43(55)19-61-42(36(43)52)59-17-28-31(47)32(48)34(50)40(63-28)62-26(13-44)20-7-3-2-4-8-20/h2-11,15,22,26-36,39-42,45-52,55H,12,14,16-19H2,1H3 |
| InChI Key | RXDKUDGWPCFXLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H51NO21 |
| Molecular Weight | 917.90 g/mol |
| Exact Mass | 917.29535764 g/mol |
| Topological Polar Surface Area (TPSA) | 332.00 Ų |
| XlogP | -3.10 |
| There are no found synonyms. |
![2D Structure of [5-[[6-[Cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[(2-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/fabf0830-8407-11ee-8181-15d1dcee2ecb.jpg "2D Structure of [5-[[6-[Cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[(2-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.68% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.50% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.27% | 90.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.98% | 97.36% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.88% | 94.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.81% | 89.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.38% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.20% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 91.94% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.75% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.78% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.67% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.18% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.57% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.86% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.13% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.80% | 95.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.21% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.84% | 96.67% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.52% | 94.23% |
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.
| Psydrax schimperianus |
| PubChem | 85221117 |
| LOTUS | LTS0055553 |
| wikiData | Q105246947 |