NCGC00380170-01_C19H26O11_5-{[4-(beta-D-Glucopyranosyloxy)benzyl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID: 45360201
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| Compound Synonyms | CHEMBL2336750, NCGC00380170-01, NCGC00380170-01_C19H26O11_5-{[4-(beta-D-Glucopyranosyloxy)benzyl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C19H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABVDJKDAAWCYKH-PNJCVKMMSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -1.302 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.72 |
| Compound Name | NCGC00380170-01_C19H26O11_5-{[4-(beta-D-Glucopyranosyloxy)benzyl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8373172000000002 |
| Inchi | InChI=1S/C19H26O11/c1-19(27,6-13(21)22)7-14(23)28-9-10-2-4-11(5-3-10)29-18-17(26)16(25)15(24)12(8-20)30-18/h2-5,12,15-18,20,24-27H,6-9H2,1H3,(H,21,22)/t12-,15-,16+,17-,18-,19?/m1/s1 |
| Smiles | CC(CC(=O)O)(CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Ruyschiana (Plant) Rel Props:Source_db:cmaup_ingredients