(2S,3S,4S,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID: 162852263
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C13H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDYGAIKPBLFCKR-TWWHWWPASA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.19 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.443 |
| Compound Name | (2S,3S,4S,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 314.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1114433818181821 |
| Inchi | InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8+,10-,11+,12-/m0/s1 |
| Smiles | C1=C2C(=C(C(=C1O)O)O)[C@@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)OC2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostis Epigeios (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients