(2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID: 471287
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| Compound Synonyms | NCGC00388392-01 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C14H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWJXCIXBAKGUKZ-SIOUWEMCSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.621 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.025 |
| Compound Name | (2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 328.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3252360782608699 |
| Inchi | InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1O)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)OC2=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients