coumaroyl(3-OMe)(-6)b-Glc
PubChem CID: 101345697
Connections displayed (default: 10).
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| Compound Synonyms | HY-N2723, AKOS040761215, CS-0023211 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C16H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVNFIOGAAUPIPC-BJGSYIFTSA-N |
| Fcsp3 | 0.4375 |
| Logs | -0.978 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.345 |
| Compound Name | coumaroyl(3-OMe)(-6)b-Glc |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 356.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2827274000000002 |
| Inchi | InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)17)3-5-12(18)24-7-11-13(19)14(20)15(21)16(22)25-11/h2-6,11,13-17,19-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratozamia Kuesteriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Millettia Ichthyochtona (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Altissima (Plant) Rel Props:Source_db:cmaup_ingredients