Scorzoneric acid
PubChem CID: 16736246
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| Compound Synonyms | scorzoneric acid, Scorzonerate, 5-((2S,3R,4S,5S,6R)-3-hexanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-hydroxy-3-(4-(4-hydroxyphenyl)-2-oxobutyl)benzoic acid, 5-[(2S,3R,4S,5S,6R)-3-hexanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[4-(4-hydroxyphenyl)-2-oxobutyl]benzoic acid, CHEMBL390166 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-[(2S,3R,4S,5S,6R)-3-hexanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[4-(4-hydroxyphenyl)-2-oxobutyl]benzoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C29H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZXRJYJZHWLQDS-HPTKVVQYSA-N |
| Fcsp3 | 0.4827586206896552 |
| Rotatable Bond Count | 15.0 |
| Compound Name | Scorzoneric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.221 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 576.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.607074365853663 |
| Inchi | InChI=1S/C29H36O12/c1-2-3-4-5-23(33)41-27-26(36)25(35)22(15-30)40-29(27)39-20-13-17(24(34)21(14-20)28(37)38)12-19(32)11-8-16-6-9-18(31)10-7-16/h6-7,9-10,13-14,22,25-27,29-31,34-36H,2-5,8,11-12,15H2,1H3,(H,37,38)/t22-,25-,26+,27-,29-/m1/s1 |
| Smiles | CCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC(=C(C(=C2)C(=O)O)O)CC(=O)CCC3=CC=C(C=C3)O)CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients