Monnieriside E
PubChem CID: 70689052
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| Compound Synonyms | Monnieriside E, 5-hydroxy-2-(hydroxymethyl)-6-(2-hydroxy-3-methylbut-3-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, 5-hydroxy-2-(hydroxymethyl)-6-(2-hydroxy-3-methylbut-3-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, CHEMBL2087925 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-(hydroxymethyl)-6-(2-hydroxy-3-methylbut-3-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C21H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSPWOFSAKVZGQN-KAICPEJPSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -1.832 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.427 |
| Compound Name | Monnieriside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 454.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6644036000000009 |
| Inchi | InChI=1S/C21H26O11/c1-8(2)11(24)4-10-13(31-21-20(29)19(28)18(27)15(7-23)32-21)5-14-16(17(10)26)12(25)3-9(6-22)30-14/h3,5,11,15,18-24,26-29H,1,4,6-7H2,2H3/t11?,15-,18-,19+,20-,21-/m1/s1 |
| Smiles | CC(=C)C(CC1=C(C=C2C(=C1O)C(=O)C=C(O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all