Genameside D
PubChem CID: 11570273
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| Compound Synonyms | Genameside D, methyl (1S,4aS,7aS)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylate, methyl (1S,4aS,7aS)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, CHEMBL2311861, 872422-70-3 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1S,4aS,7aS)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C23H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNXFBCBJALNHOV-AUOPOVQUSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -0.968 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.713 |
| Compound Name | Genameside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 550.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.1832620000000016 |
| Inchi | InChI=1S/C23H34O15/c1-33-20(32)10-7-35-21(38-23-19(31)17(29)15(27)12(5-25)37-23)13-8(2-3-9(10)13)6-34-22-18(30)16(28)14(26)11(4-24)36-22/h2,7,9,11-19,21-31H,3-6H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Genipa Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all