Shomaside E
PubChem CID: 46210035
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Shomaside E, (4-(2-hydroxyethyl)-3-methoxyphenyl) (E)-3-(3-methoxy-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoate, [4-(2-hydroxyethyl)-3-methoxyphenyl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate, CHEMBL1096246 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [4-(2-hydroxyethyl)-3-methoxyphenyl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C25H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFIROPVBDHQJPB-BIZNYIQVSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.984 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.324 |
| Compound Name | Shomaside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.206591466666668 |
| Inchi | InChI=1S/C25H30O11/c1-32-18-12-16(6-5-15(18)9-10-26)34-21(28)8-4-14-3-7-17(19(11-14)33-2)35-25-24(31)23(30)22(29)20(13-27)36-25/h3-8,11-12,20,22-27,29-31H,9-10,13H2,1-2H3/b8-4+/t20-,22+,23+,24-,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC2=CC(=C(C=C2)CCO)OC)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 Cimicifuga Heracleifolia (Plant) Rel Props:Source_db:cmaup_ingredients