Gymnasterkoreayne E
PubChem CID: 44566958
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| Compound Synonyms | GYMNASTERKOREAYNE E, CHEMBL501416, BDBM50379282, (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol, 301333-81-3 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P07943 |
| Iupac Name | (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BEZRAMBFCSSHHE-MTQUPGJJSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.986 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.523 |
| Compound Name | Gymnasterkoreayne E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7895311999999994 |
| Inchi | InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9+/t15-,16-,17+/m0/s1 |
| Smiles | C[C@@H]([C@@H](C#CC#C[C@H](/C=C/CCCCCC=C)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all