(3S)-8-(hydroxymethyl)-2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID: 71449765
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2164952 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S)-8-(hydroxymethyl)-2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C21H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPVOKFQFZJGUAP-FGSPNWDHSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.484 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.21 |
| Compound Name | (3S)-8-(hydroxymethyl)-2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 438.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4556694774193557 |
| Inchi | InChI=1S/C21H26O10/c1-21(2)16(30-20-19(27)18(26)17(25)15(8-23)29-20)4-9-3-11-12(24)5-10(7-22)28-14(11)6-13(9)31-21/h3,5-6,15-20,22-23,25-27H,4,7-8H2,1-2H3/t15-,16+,17-,18+,19-,20+/m1/s1 |
| Smiles | CC1([C@H](CC2=CC3=C(C=C2O1)OC(=CC3=O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients