3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-2-(4-methoxy-6-oxopyran-2-yl)ethenyl]phenoxy]oxan-2-yl]methoxy]pentanoic acid
PubChem CID: 72697728
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| Compound Synonyms | CHEMBL2442453 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-2-(4-methoxy-6-oxopyran-2-yl)ethenyl]phenoxy]oxan-2-yl]methoxy]pentanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Is Pains | False |
| Molecular Formula | C26H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFTNCEWSRGOGOR-WNYJVZRQSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-2-(4-methoxy-6-oxopyran-2-yl)ethenyl]phenoxy]oxan-2-yl]methoxy]pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.169 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 550.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 550.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.7988729076923096 |
| Inchi | InChI=1S/C26H30O13/c1-26(34,11-19(27)28)12-21(30)36-13-18-22(31)23(32)24(33)25(39-18)38-15-6-3-14(4-7-15)5-8-16-9-17(35-2)10-20(29)37-16/h3-10,18,22-25,31-34H,11-13H2,1-2H3,(H,27,28)/b8-5+/t18-,22-,23+,24-,25-,26?/m1/s1 |
| Smiles | CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)/C=C/C3=CC(=CC(=O)O3)OC)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients