[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 102408531
Connections displayed (default: 10).
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| Topological Polar Surface Area | 212.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C37H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKCYUJUITAANCB-WWCCTYCASA-N |
| Fcsp3 | 0.4324324324324324 |
| Logs | -4.21 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.498 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 728.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.199366646153849 |
| Inchi | InChI=1S/C37H44O15/c1-45-25-12-20(13-26(46-2)31(25)40)11-22-16-50-36(21-14-27(47-3)32(41)28(15-21)48-4)24(22)17-51-37-35(44)34(43)33(42)29(52-37)18-49-30(39)10-7-19-5-8-23(38)9-6-19/h5-10,12-15,22,24,29,33-38,40-44H,11,16-18H2,1-4H3/b10-7+/t22-,24-,29+,33+,34-,35+,36+,37+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C5=CC(=C(C(=C5)OC)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients