Coniferin acetate
PubChem CID: 21627674
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| Compound Synonyms | Coniferin acetate, bmse010058, 4-(3-hydroxy-1-propenyl)-2-methoxy pheny-l B-D-glycopyranoside pentaacetate, [(E)-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-phenyl]allyl] acetate |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C26H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMAPSYFVDPFDAL-AXHRDKQHSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.965 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.18 |
| Compound Name | Coniferin acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4638259538461553 |
| Inchi | InChI=1S/C26H32O13/c1-14(27)33-11-7-8-19-9-10-20(21(12-19)32-6)38-26-25(37-18(5)31)24(36-17(4)30)23(35-16(3)29)22(39-26)13-34-15(2)28/h7-10,12,22-26H,11,13H2,1-6H3/b8-7+/t22-,23-,24+,25-,26-/m1/s1 |
| Smiles | CC(=O)OC/C=C/C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC |
| Nring | 2.0 |
| 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