Erigeside I
PubChem CID: 5315605
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| Compound Synonyms | Erigeside I, 224824-74-2, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, ErigesideI, 6-O-Caffeoylerigeroside, HY-N8042, AKOS040759437, DA-63260, FS-10549, CS-0139023, 6 inverted exclamation mark -O-CAFFEOYLERIGEROSIDE |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C20H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLFSHBHNICRSDA-ROGMSIAGSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.494 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.109 |
| Compound Name | Erigeside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.22163941290322553 |
| Inchi | InChI=1S/C20H20O11/c21-11-3-1-10(7-13(11)23)2-4-16(24)29-9-15-17(25)18(26)19(27)20(31-15)30-14-8-28-6-5-12(14)22/h1-8,15,17-21,23,25-27H,9H2/b4-2+/t15-,17-,18+,19-,20-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=COC=CC3=O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Multiradiatus (Plant) Rel Props:Source_db:cmaup_ingredients