Monnieriside D
PubChem CID: 70682747
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| Compound Synonyms | Monnieriside D, 5,7-dihydroxy-2-(hydroxymethyl)-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-(hydroxymethyl)-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one, CHEMBL2087924 |
|---|---|
| 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 | 5,7-dihydroxy-2-(hydroxymethyl)-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 | -0.2 |
| Molecular Formula | C21H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKOVQRFUPFBWGC-LRPQOPPLSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -1.671 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.42 |
| Compound Name | Monnieriside D |
| 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 | -1.7967036000000007 |
| Inchi | InChI=1S/C21H26O11/c1-8(2)13(31-21-20(29)19(28)18(27)15(7-23)32-21)4-10-11(24)5-14-16(17(10)26)12(25)3-9(6-22)30-14/h3,5,13,15,18-24,26-29H,1,4,6-7H2,2H3/t13?,15-,18-,19+,20-,21-/m1/s1 |
| Smiles | CC(=C)C(CC1=C(C2=C(C=C1O)OC(=CC2=O)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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