galloyl(-6)Glc(b)-O-Ph(3,5-diOMe,4-OH)
PubChem CID: 100916644
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEDPLRRJVRRGHQ-FKRBRYKNSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.393 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.291 |
| Compound Name | galloyl(-6)Glc(b)-O-Ph(3,5-diOMe,4-OH) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 484.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5576184705882365 |
| Inchi | InChI=1S/C21H24O13/c1-30-12-5-9(6-13(31-2)16(12)25)33-21-19(28)18(27)17(26)14(34-21)7-32-20(29)8-3-10(22)15(24)11(23)4-8/h3-6,14,17-19,21-28H,7H2,1-2H3/t14-,17-,18+,19-,21-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aspidosperma Olivaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Felicia Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helichrysum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Litsea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mentha Gattefossei (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Meryta Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients