[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(E)-3-oxobut-1-enyl]phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 44203442
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| Compound Synonyms | CHEMBL4797318 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(E)-3-oxobut-1-enyl]phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C25H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEXQIFZINKFUAH-WNTHUPNMSA-N |
| Fcsp3 | 0.28 |
| Logs | -2.821 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.825 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(E)-3-oxobut-1-enyl]phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1812930666666674 |
| Inchi | InChI=1S/C25H26O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h2-11,20,22-25,27-29,31-33H,12H2,1H3/b3-2+,9-6+/t20-,22-,23+,24-,25-/m1/s1 |
| Smiles | CC(=O)/C=C/C1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients