Atractyloside G
PubChem CID: 71448957
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| Compound Synonyms | Atractyloside G, (2S,3R,4S,5S,6R)-2-[2-[(2R,4aS,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(2-((2R,4aS,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:176947, C17864 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[(2R,4aS,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C21H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDPAVRBHBSJMIE-ZHHGUSBESA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -1.863 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.958 |
| Compound Name | Atractyloside G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9630682000000002 |
| Inchi | InChI=1S/C21H36O8/c1-10-12-7-11(5-6-21(12,4)8-13(23)15(10)24)20(2,3)29-19-18(27)17(26)16(25)14(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15-,16-,17+,18-,19+,21+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1C(=C)[C@H]([C@@H](C2)O)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients