Grayanoside B
PubChem CID: 101316949
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| Compound Synonyms | Grayanoside B, Grayanoside-b, 70474-75-8, 5H6FZG4L2D, (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(((1R,3R,4R,6S,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo(11.2.1.0^(1,10).0^(4,8))hexadecan-6-yl)oxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6S,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol, UNII-5H6FZG4L2D, CHEMBL4587558, [5,6beta,16-Trihydroxygrayanotox-10(20)-en-3beta-yl]beta-D-glucopyranoside, AKOS040734487, NS00093930, (3beta,6beta)-5,6,16-Trihydroxygrayanotox-10(20)-en-3-yl beta-D-glucopyranoside, beta-D-Glucopyranoside, (3beta,6beta)-5,6,16-trihydroxygrayanotox-10(20)-en-3-yl, (3.BETA.,6.BETA.)-5,6,16-TRIHYDROXYGRAYANOTOX-10(20)-EN-3-YL .BETA.-D-GLUCOPYRANOSIDE, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.BETA.)-5,6,16-TRIHYDROXYGRAYANOTOX-10(20)-EN-3-YL |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6S,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C26H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANXMAYKAWZAHMB-CMCDTBIBSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.1 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.568 |
| Compound Name | Grayanoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5570006000000007 |
| Inchi | InChI=1S/C26H42O9/c1-12-14-6-5-13-8-25(14,11-24(13,4)32)9-17(28)26(33)15(12)7-18(23(26,2)3)35-22-21(31)20(30)19(29)16(10-27)34-22/h13-22,27-33H,1,5-11H2,2-4H3/t13-,14+,15+,16-,17-,18+,19-,20+,21-,22+,24-,25-,26+/m1/s1 |
| Smiles | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]4C[C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients