(1E,6E)-1,7-Diphenylhepta-1,6-Diene-3,5-Dione
PubChem CID: 5469422
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| Compound Synonyms | NSC687838, CHEMBL102914, (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione, BDBM50059983, BDBM50067031, NSC-687838, 5-Hydroxy-1,7-diphenyl-hepta-1,4,6-trien-3-one, (1E,6E)-1,7-Diphenyl-hepta-1,6-diene-3,5-dione, BRD-K91720725-001-01-0, 1,6-Heptadiene-3,5-dione, 1,7-diphenyl-, (1E,6E)- |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1 |
| Iupac Name | (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXLWOYFDJVFCBR-PHEQNACWSA-N |
| Fcsp3 | 0.0526315789473684 |
| Logs | -4.968 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.582 |
| Compound Name | (1E,6E)-1,7-Diphenylhepta-1,6-Diene-3,5-Dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.081234142857143 |
| Inchi | InChI=1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-14H,15H2/b13-11+,14-12+ |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ostrya Carpinifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all