(1S,4S,5R)-4,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile
PubChem CID: 5458881
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| Compound Synonyms | Gynocardin, NSC370274, 14332-17-3 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4S,5R)-4,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C12H17NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HASDUOHKNMHNJA-YJHGLXFCSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.667 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.45 |
| Compound Name | (1S,4S,5R)-4,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 303.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 303.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.19764460000000011 |
| Inchi | InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6?,7?,8?,9?,10+,11?,12-/m0/s1 |
| Smiles | C1=C[C@@]([C@@H]([C@H]1O)O)(C#N)OC2C(C(C(C(O2)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gynocardia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients