Panaquinquecol 2
PubChem CID: 14827985
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| Compound Synonyms | Panaquinquecol 2, 1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol, 9,10-Epoxy-1-heptadecene-4,6-diyne-3,8-diol, PQ 2, CHEBI:173153, DTXSID201224974, LMFA05000687, 133921-58-1, 1-(3-Heptyl-2-oxiranyl)-7-octene-2,4-diyne-1,6-diol, 1-(3-Heptyloxiranyl)-7-octene-2,4-diyne-1,6-diol, 9CI |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | Constituent of Panax quinquefolium (American ginseng). Panaquinquecol 2 is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C17H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UJQVRPFUQYYCTH-UHFFFAOYSA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 9.0 |
| Synonyms | 1-(3-Heptyloxiranyl)-7-octene-2,4-diyne-1,6-diol, 9CI, 9,10-Epoxy-1-heptadecene-4,6-diyne-3,8-diol, Panaquinquecol 2, PQ 2 |
| Compound Name | Panaquinquecol 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1486312 |
| Inchi | InChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3 |
| Smiles | CCCCCCCC1C(O1)C(C#CC#CC(C=C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients