bergaptol-O-glucopyranoside
PubChem CID: 125494
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bergaptol-O-glucopyranoside, 131623-13-7, Bergaptol-beta-glucopyranoside, 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one, Bergaptol O-beta-D-glucopyranoside, Bergaptol O-, A-D-glucopyranoside, DTXSID00157149, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(beta-D-glucopyranosyloxy)-, Bergaptol-O-beta-D-glucopyranoside, 4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyfuro(3,2-g)chromen-7-one, Bergaptol-?O-?Glucopyranoside, DTXCID9079640, Bergaptol O-??-D-glucopyranoside, HY-N9322, AKOS040763460, FS-8288, DA-61611, CS-0159389, 4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}FURO[3,2-G]CHROMEN-7-ONE |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C17H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVAHFYWRHVOEBA-AQFIFQLPSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.89 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.215 |
| Compound Name | bergaptol-O-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3004972000000006 |
| Inchi | InChI=1S/C17H16O9/c18-6-11-13(20)14(21)15(22)17(25-11)26-16-7-1-2-12(19)24-10(7)5-9-8(16)3-4-23-9/h1-5,11,13-15,17-18,20-22H,6H2/t11-,13-,14+,15-,17+/m1/s1 |
| Smiles | C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)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 Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients