(E)-3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione
PubChem CID: 118314607
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| Compound Synonyms | SCHEMBL17014664 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C19H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEZCLOILSKYYSV-FPYGCLRLSA-N |
| Fcsp3 | 0.1578947368421052 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (E)-3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9998576 |
| Inchi | InChI=1S/C19H18O5/c20-15-6-1-13(2-7-15)3-8-17(22)11-18(23)12-19(24)14-4-9-16(21)10-5-14/h1-10,18,20-21,23H,11-12H2/b8-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)CC(CC(=O)C2=CC=C(C=C2)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients