Nonioside A
PubChem CID: 10179753
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| Compound Synonyms | Nonioside A, (+)-Nonioside A, 3-Methyl-3-butenyl gentiobioside, UNII-CL8Z6VO2LG, CL8Z6VO2LG, 291293-51-1, beta-D-Glucopyranoside, 3-methyl-3-buten-1-yl 6-o-beta-D-glucopyranosyl-, beta-D-Glucopyranoside, 3-methyl-3-butenyl 6-o-beta-D-glucopyranosyl-, .BETA.-D-GLUCOPYRANOSIDE, 3-METHYL-3-BUTEN-1-YL 6-O-.BETA.-D-GLUCOPYRANOSYL-, .BETA.-D-GLUCOPYRANOSIDE, 3-METHYL-3-BUTENYL 6-O-.BETA.-D-GLUCOPYRANOSYL-, CHEMBL226659, SCHEMBL7114583, Q27275521 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(3-methylbut-3-enoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C17H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNJRIEFLSCUKAY-BNTHRHBTSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -0.607 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.806 |
| Compound Name | Nonioside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.30047919999999984 |
| Inchi | InChI=1S/C17H30O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h8-24H,1,3-6H2,2H3/t8-,9-,10-,11-,12+,13+,14-,15-,16-,17-/m1/s1 |
| Smiles | CC(=C)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all