(2S,3R,4S,5S,6R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10077272
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL23203686 |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C28H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAWIBXORCBDCBZ-DVPXTGAWSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.058 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.081 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 598.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5867361714285733 |
| Inchi | InChI=1S/C28H38O14/c1-36-16-8-14(6-5-7-29)9-17(37-2)26(16)40-20(12-30)22(32)15-10-18(38-3)27(19(11-15)39-4)42-28-25(35)24(34)23(33)21(13-31)41-28/h5-6,8-11,20-25,28-35H,7,12-13H2,1-4H3/b6-5+/t20-,21-,22-,23-,24+,25-,28+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)/C=C/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients