(Z)-3-[4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enyl]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID: 5321279
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-3-[4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enyl]-3-methoxyphenyl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHLRCBWDSVRKOW-MQAUJKLHSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.97 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.613 |
| Compound Name | (Z)-3-[4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enyl]-3-methoxyphenyl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.244192266666667 |
| Inchi | InChI=1S/C25H28O11/c1-34-24-16(28)9-5-14(6-11-19(29)30)20(24)17(10-4-13-2-7-15(27)8-3-13)35-25-23(33)22(32)21(31)18(12-26)36-25/h2-11,17-18,21-23,25-28,31-33H,12H2,1H3,(H,29,30)/b10-4+,11-6-/t17?,18-,21-,22+,23-,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1C(/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=C\C(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients