4-[(2R,3S)-2,3-Dihydro-3-(hydroxymethyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-7-methoxy-2-benzofuranyl]-2-methoxyphenyl I(2)-D-glucopyranoside
PubChem CID: 66552022
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| Compound Synonyms | DTXSID201101843, 107870-87-1, 4-[(2R,3S)-2,3-Dihydro-3-(hydroxymethyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-7-methoxy-2-benzofuranyl]-2-methoxyphenyl I(2)-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPWHQAUMLDQOFU-AQRJENMISA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.59 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.561 |
| Compound Name | 4-[(2R,3S)-2,3-Dihydro-3-(hydroxymethyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-7-methoxy-2-benzofuranyl]-2-methoxyphenyl I(2)-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7825922000000016 |
| Inchi | InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20-,21-,22+,23-,24+,26-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)/C=C/CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients