5-O-(4'-[beta-D-glucopyranosyl]-trans-feruloyl)quinic acid
PubChem CID: 21573067
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| Compound Synonyms | CHEMBL521481, 5-O-(4'-[beta-D-glucopyranosyl]-trans-feruloyl)quinic acid, (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C23H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGPJMKWCIFKCET-ZTIKGIBXSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -1.519 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.778 |
| Compound Name | 5-O-(4'-[beta-D-glucopyranosyl]-trans-feruloyl)quinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4579698000000023 |
| Inchi | InChI=1S/C23H30O14/c1-34-13-6-10(2-4-12(13)36-21-20(30)19(29)18(28)15(9-24)37-21)3-5-16(26)35-14-8-23(33,22(31)32)7-11(25)17(14)27/h2-6,11,14-15,17-21,24-25,27-30,33H,7-9H2,1H3,(H,31,32)/b5-3+/t11-,14-,15-,17-,18-,19+,20-,21-,23+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrastis Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients