CID 137918182
PubChem CID: 137918182
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4526148, 75796-15-5, (2R,3R,4S,5S,6R)-2-[[(1R,3R,4R,6S,8S,10S,13R)-3,4-dihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, Pieroside A, AKOS040734398 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,3R,4R,6S,8S,10S,13R)-3,4-dihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C26H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AISCXTKACWUWCA-ARPZRHNGSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -3.297 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.067 |
| Compound Name | CID 137918182 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.050107600000001 |
| Inchi | InChI=1S/C26H40O8/c1-12-8-25-9-14(12)5-6-15(25)13(2)16-7-19(24(3,4)26(16,32)18(28)10-25)34-23-22(31)21(30)20(29)17(11-27)33-23/h8,14-23,27-32H,2,5-7,9-11H2,1,3-4H3/t14-,15+,16+,17-,18-,19+,20-,21+,22-,23+,25-,26+/m1/s1 |
| Smiles | CC1=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 |
| 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