Sibiskoside
PubChem CID: 70697788
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| Compound Synonyms | sibiskoside, CHEBI:66480, 1-O-beta-D-glucopyranosyl-geraniol-5,10-olide, (2Z)-2-[(5R)-5-(2-methylprop-1-en-1-yl)-2-oxodihydrofuran-3(2H)-ylidene]ethyl beta-D-glucopyranoside, (2Z)-2-((5R)-5-(2-methylprop-1-en-1-yl)-2-oxodihydrofuran-3(2H)-ylidene)ethyl beta-D-glucopyranoside, (3Z,5R)-5-(2-methylprop-1-enyl)-3-(2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyethylidene)oxolan-2-one, (3Z,5R)-5-(2-methylprop-1-enyl)-3-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-one, 1-O-b-D-Glucopyranosyl-geraniol-5,10-olide, Q27135081 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3Z,5R)-5-(2-methylprop-1-enyl)-3-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C16H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYOGZIXAHOAPOK-QKAQTOFFSA-N |
| Fcsp3 | 0.6875 |
| Logs | -0.728 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.704 |
| Compound Name | Sibiskoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 344.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4371320000000005 |
| Inchi | InChI=1S/C16H24O8/c1-8(2)5-10-6-9(15(21)23-10)3-4-22-16-14(20)13(19)12(18)11(7-17)24-16/h3,5,10-14,16-20H,4,6-7H2,1-2H3/b9-3-/t10-,11+,12+,13-,14+,16+/m0/s1 |
| Smiles | CC(=C[C@H]1C/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C(=O)O1)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sibiraea Angustata (Plant) Rel Props:Source_db:cmaup_ingredients