(1S,7S)-1-[3-[3,4-dihydroxy-4-[[(E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
| Internal ID | 208a8ff3-25ca-45c5-a138-69f0a42b6c6c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (1S,7S)-1-[3-[3,4-dihydroxy-4-[[(E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3C4C(CCC4(C)O)C(=CO3)C(=O)O)CO)O)O)O)CCO |
| SMILES (Isomeric) | CC(CC/C=C(\C)/C(=O)OCC1(COC(C1O)OC2C(C(C(OC2O[C@H]3C4C(CC[C@]4(C)O)C(=CO3)C(=O)O)CO)O)O)O)CCO |
| InChI | InChI=1S/C31H48O16/c1-15(8-10-32)5-4-6-16(2)26(39)43-13-31(41)14-44-29(24(31)36)46-23-22(35)21(34)19(11-33)45-28(23)47-27-20-17(7-9-30(20,3)40)18(12-42-27)25(37)38/h6,12,15,17,19-24,27-29,32-36,40-41H,4-5,7-11,13-14H2,1-3H3,(H,37,38)/b16-6+/t15?,17?,19?,20?,21?,22?,23?,24?,27-,28?,29?,30-,31?/m0/s1 |
| InChI Key | FLJKFRKXSGKIEW-RTMUSSJESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H48O16 |
| Molecular Weight | 676.70 g/mol |
| Exact Mass | 676.29423544 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | -1.10 |
| NSC671303 |
| NSC-671303 |
![2D Structure of (1S,7S)-1-[3-[3,4-dihydroxy-4-[[(E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/17e0b970-8828-11ee-b377-db2c1ca30406.jpg "2D Structure of (1S,7S)-1-[3-[3,4-dihydroxy-4-[[(E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 96.69% | 94.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.72% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.03% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.71% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.63% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.06% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.79% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.14% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.12% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.04% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.95% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.75% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.35% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.02% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.66% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.49% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.72% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.39% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.41% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.53% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.32% | 98.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.78% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.14% | 93.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.61% | 85.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.03% | 94.33% |
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.
| Volkameria inermis |
| PubChem | 54608174 |
| LOTUS | LTS0085743 |
| wikiData | Q104997160 |