4-(4-((2,6-Bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)phenyl)-2-butanone
PubChem CID: 21636074
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| Compound Synonyms | 105274-14-4, 4-(4-((2,6-Bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)phenyl)-2-butanone, 4-[4-[[2,6-Bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy]phenyl]-2-butanone, DTXSID401128516, 4-[4-[[2,6-Bis-O-(3,4,5-trihydroxybenzoyl)-I(2)-D-glucopyranosyl]oxy]phenyl]-2-butanone |
|---|---|
| Topological Polar Surface Area | 250.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C30H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLAXWGBAKGLFEU-FRLFRUAOSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.04 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.569 |
| Compound Name | 4-(4-((2,6-Bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)phenyl)-2-butanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 630.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.173241000000003 |
| Inchi | InChI=1S/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3/t22-,25-,26+,27-,30-/m1/s1 |
| Smiles | CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients