Monnieriside F
PubChem CID: 70682748
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| Compound Synonyms | Monnieriside F, 4-hydroxy-2-prop-1-en-2-yl-7-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2,3-dihydrofuro(3,2-g)chromen-5-one, 4-hydroxy-2-prop-1-en-2-yl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one, CHEMBL2087927 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-hydroxy-2-prop-1-en-2-yl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZNSXRUDBJAWGY-KENFSNRMSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.578 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.21 |
| Compound Name | Monnieriside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3221702774193553 |
| Inchi | InChI=1S/C21H24O10/c1-8(2)12-4-10-13(30-12)5-14-16(17(10)24)11(23)3-9(29-14)7-28-21-20(27)19(26)18(25)15(6-22)31-21/h3,5,12,15,18-22,24-27H,1,4,6-7H2,2H3/t12?,15-,18-,19+,20-,21-/m1/s1 |
| Smiles | CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| 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