[5-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
PubChem CID: 3512643
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| Compound Synonyms | [5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate, [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Description | Isolated from Vitex agnus-castus (agnus castus). Agnuside is found in herbs and spices and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | -1.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Molecular Formula | C22H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLACGTLACKLUJX-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.27 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 3.544 |
| Synonyms | Agnoside, Agnuside, (5-Hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-7-yl)methyl 4-hydroxybenzoic acid |
| Compound Name | [5-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate |
| Kingdom | Organic compounds |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.6799672545454554 |
| Inchi | InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 |
| Smiles | C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Iridoid O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients