coumaroyl(3-OH)(-6)Glc(b)-O-Ph(4-Ac)
PubChem CID: 118729331
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| Compound Synonyms | CHEMBL3402768 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C23H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOQFGNABAAEXTC-PZPWNCOQSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -3.146 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.321 |
| Compound Name | coumaroyl(3-OH)(-6)Glc(b)-O-Ph(4-Ac) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 460.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.96498790909091 |
| Inchi | InChI=1S/C23H24O10/c1-12(24)14-4-6-15(7-5-14)32-23-22(30)21(29)20(28)18(33-23)11-31-19(27)9-3-13-2-8-16(25)17(26)10-13/h2-10,18,20-23,25-26,28-30H,11H2,1H3/b9-3+/t18-,20-,21+,22-,23-/m1/s1 |
| Smiles | CC(=O)C1=CC=C(C=C1)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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients