(-)-isocitruscin C
PubChem CID: 46186820
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| Compound Synonyms | (-)-isocitruscin C, CHEMBL1093736 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C16H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OEKQEDBCPPNGKO-IBEHDNSVSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.092 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.095 |
| Compound Name | (-)-isocitruscin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 328.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8618816782608694 |
| Inchi | InChI=1S/C16H24O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h5-7,12-20H,3-4,8H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | CCCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all