Gymnasterkoreayne A
PubChem CID: 636738
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| Compound Synonyms | Gymnasterkoreayne A, Dec-8-ene-4,6-diyne-1,3-diol, (8E)-dec-8-ene-4,6-diyne-1,3-diol, 8-decene-4,6-diyne-1,3-diol, (3R,8E)-, (E,3R)-dec-8-en-4,6-diyne-1,3-diol, CHEMBL463634, BDBM50379288, 301333-94-8 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P07943 |
| Iupac Name | (E,3R)-dec-8-en-4,6-diyne-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C10H12O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZIRUVVYZSHKYCQ-PBKGFPTLSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.307 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.339 |
| Compound Name | Gymnasterkoreayne A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2993647999999998 |
| Inchi | InChI=1S/C10H12O2/c1-2-3-4-5-6-7-10(12)8-9-11/h2-3,10-12H,8-9H2,1H3/b3-2+/t10-/m0/s1 |
| Smiles | C/C=C/C#CC#C[C@@H](CCO)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 - 2. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all