(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-3-[(2,3-dihydroxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
PubChem CID: 101377073
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-3-[(2,3-dihydroxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDUFGJDKIPMWMX-CUPWJZGHSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -1.834 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.871 |
| Compound Name | (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-3-[(2,3-dihydroxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.739477435294119 |
| Inchi | InChI=1S/C23H28O11/c1-2-12-13-6-7-30-21(29)14(13)10-32-22(12)34-23-20(19(28)18(27)16(8-24)33-23)31-9-11-4-3-5-15(25)17(11)26/h2-5,10,12-13,16,18-20,22-28H,1,6-9H2/t12-,13+,16-,18-,19+,20-,22+,23+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OCC4=C(C(=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients