beta-D-Glucosylisoeugenol
PubChem CID: 14189874
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| Compound Synonyms | beta-D-Glucosylisoeugenol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxane-3,4,5-triol, 120442-72-0, NCGC00385761-01 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C16H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KEOQVSSHVYLFJO-BSULOXNCSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.699 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.244 |
| Compound Name | beta-D-Glucosylisoeugenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 326.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7074824782608695 |
| Inchi | InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3-7,12-20H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | C/C=C/C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Serbica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alluaudia Ascendens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centaurea Collina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Echinocereus Blanckii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euonymus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Millingtonia Hortensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rabdosia Weisiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sinapis Nigra (Plant) Rel Props:Source_db:cmaup_ingredients