5-[(E)-2-[(2S,3S)-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethenyl]benzene-1,3-diol
PubChem CID: 163039180
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(E)-2-[(2S,3S)-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C25H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAMJZOZEBWGQTJ-UONNKFSSSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.208 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.775 |
| Compound Name | 5-[(E)-2-[(2S,3S)-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethenyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.844404305882354 |
| Inchi | InChI=1S/C25H24O9/c1-31-19-9-15(10-20(32-2)23(19)30)24-22(12-26)34-25-18(29)7-14(8-21(25)33-24)4-3-13-5-16(27)11-17(28)6-13/h3-11,22,24,26-30H,12H2,1-2H3/b4-3+/t22-,24-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(C=C(C=C3O2)/C=C/C4=CC(=CC(=C4)O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coprosma Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnosporia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients