Monnieriside C
PubChem CID: 70686988
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| Compound Synonyms | Monnieriside C, 5,7-dihydroxy-2-methyl-6-(3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-3-enyl)chromen-4-one, 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one, CHEMBL2087923 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCIBINBUYZMOOB-LRPQOPPLSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -1.794 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.068 |
| Compound Name | Monnieriside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 438.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5584694774193553 |
| Inchi | InChI=1S/C21H26O10/c1-8(2)13(30-21-20(28)19(27)18(26)15(7-22)31-21)5-10-11(23)6-14-16(17(10)25)12(24)4-9(3)29-14/h4,6,13,15,18-23,25-28H,1,5,7H2,2-3H3/t13?,15-,18-,19+,20-,21-/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C=C(C(=C2O)CC(C(=C)C)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