Heyneanone D
PubChem CID: 71578716
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| Compound Synonyms | Heyneanone D, CHEMBL2332440, (2Z,4Z,7Z)-5-(2-hydroxypropan-2-yl)-2,8-dimethylcyclodeca-2,4,7-triene-1,6-dione |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2Z,4Z,7Z)-5-(2-hydroxypropan-2-yl)-2,8-dimethylcyclodeca-2,4,7-triene-1,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GWPVAGOEFQQHES-YVWWBNQGSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.041 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.653 |
| Compound Name | Heyneanone D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.5105964 |
| Inchi | InChI=1S/C15H20O3/c1-10-5-8-13(16)11(2)6-7-12(14(17)9-10)15(3,4)18/h6-7,9,18H,5,8H2,1-4H3/b10-9-,11-6-,12-7+ |
| Smiles | C/C/1=C/C(=O)/C(=C\C=C(/C(=O)CC1)\C)/C(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all