Curculigoside D
PubChem CID: 21580518
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| Compound Synonyms | curculigoside D, (2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl 3-hydroxy-2,6-dimethoxybenzoate, [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2,6-dimethoxybenzoate, CHEMBL258047 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2,6-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUMJMMSKXPMVAE-DRASZATQSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.209 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.433 |
| Compound Name | Curculigoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.78501270909091 |
| Inchi | InChI=1S/C22H26O11/c1-29-14-8-7-12(24)20(30-2)16(14)21(28)31-10-11-5-3-4-6-13(11)32-22-19(27)18(26)17(25)15(9-23)33-22/h3-8,15,17-19,22-27H,9-10H2,1-2H3/t15-,17-,18+,19-,22-/m1/s1 |
| Smiles | COC1=C(C(=C(C=C1)O)OC)C(=O)OCC2=CC=CC=C2O[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 Curculigo Orchioides (Plant) Rel Props:Source_db:npass_chem_all