(5R,6Z)-1-[(2S,3R)-3-methyloxiran-2-yl]tetradeca-6,13-dien-1,3-diyn-5-ol
PubChem CID: 163094270
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | HEYJULODWUSFKN-JHHJVXLJSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | (5R,6Z)-1-[(2S,3R)-3-methyloxiran-2-yl]tetradeca-6,13-dien-1,3-diyn-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6Z)-1-[(2S,3R)-3-methyloxiran-2-yl]tetradeca-6,13-dien-1,3-diyn-5-ol |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.3675382 |
| Inchi | InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14-17-15(2)19-17/h3,9,12,15-18H,1,4-8H2,2H3/b12-9-/t15-,16-,17+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](O1)C#CC#C[C@@H](/C=C\CCCCCC=C)O |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C17H22O2 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients