Sibiricose A5
PubChem CID: 6326020
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| Compound Synonyms | Sibiricose A5, 107912-97-0, [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, (2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-3-yl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate, SibiricoseA5, Sibiricose A5 (Standard), HY-N2167R, CHEBI:189459, DTXSID301347739, (2S,3S,4R,5R)-4-HYDROXY-2,5-BIS(HYDROXYMETHYL)-2-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXOLAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE, HY-N2167, NCGC00384564-01, DA-57858, MS-29614, CS-0019467, NCGC00384564-01_C22H30O14_3-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-beta-D-fructofuranosyl alpha-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C22H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPEADZHVGOCGKH-YQTDNFGYSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -1.151 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.904 |
| Compound Name | Sibiricose A5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2704349333333342 |
| Inchi | InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cyclamen Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glaucium Flavum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sesbania Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients