(6aS,7S,12aR)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,7-triol
PubChem CID: 162849352
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (6aS,7S,12aR)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C22H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODPDERVBQNXEAF-WVLZSWICSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.394 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.004 |
| Compound Name | (6aS,7S,12aR)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1416135090909103 |
| Inchi | InChI=1S/C22H24O11/c23-6-14-17(27)18(28)19(29)22(33-14)31-8-1-2-10-13(5-8)32-20-9-3-4-12(24)15(25)11(9)7-30-21(20)16(10)26/h1-5,14,16-29H,6-7H2/t14-,16+,17-,18+,19-,20-,21+,22-/m1/s1 |
| Smiles | C1C2=C(C=CC(=C2O)O)[C@@H]3[C@@H](O1)[C@H](C4=C(O3)C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients