6-O-Acetylshanzhiside Methyl Ester
PubChem CID: 24150641
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| Compound Synonyms | 6-O-Acetylshanzhiside Methyl Ester, 110186-13-5, methyl (1S,4aS,5R,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate, Methyl (1S,4as,5R,7S,7as)-5-(acetyloxy)-7-hydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid, Methyl (1S,4as,5R,7S,7as)-5-(acetyloxy)-7-hydroxy-7-methyl-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid, methyl (1S,4aS,5R,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylate, CHEMBL2048640, ACon1_001810, NCGC00180116-01, BRD-K80629001-001-01-1 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,4aS,5R,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C19H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKXRBKPTVBNOEE-NGQYDJQZSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -1.096 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.146 |
| Compound Name | 6-O-Acetylshanzhiside Methyl Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8730102000000013 |
| Inchi | InChI=1S/C19H28O12/c1-7(21)29-9-4-19(2,26)12-11(9)8(16(25)27-3)6-28-17(12)31-18-15(24)14(23)13(22)10(5-20)30-18/h6,9-15,17-18,20,22-24,26H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Lupulina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all