Gymnasterkoreayne D
PubChem CID: 9972025
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| Compound Synonyms | GYMNASTERKOREAYNE D, [(2E,8S,9Z)-8-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] Acetate, ((2E,8S,9Z)-8-hydroxyheptadeca-2,9,16-trien-4,6-diynyl) acetate, CHEMBL465855, 445434-63-9 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2E,8S,9Z)-8-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFUJLLBLXRMATA-VXNUQSGTSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.253 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.486 |
| Compound Name | Gymnasterkoreayne D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7073675999999995 |
| Inchi | InChI=1S/C19H24O3/c1-3-4-5-6-7-9-12-15-19(21)16-13-10-8-11-14-17-22-18(2)20/h3,11-12,14-15,19,21H,1,4-7,9,17H2,2H3/b14-11+,15-12-/t19-/m0/s1 |
| Smiles | CC(=O)OC/C=C/C#CC#C[C@H](/C=C\CCCCCC=C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all