Littorachalcone
PubChem CID: 10029455
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| Compound Synonyms | littorachalcone, CHEBI:66583, 2',4',3'',2''',4'''-pentahydroxy-4-O-4'''-tetrahydrobichalcone, 1-(2,4-dihydroxyphenyl)-3-(4-{4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-hydroxyphenoxy}phenyl)propan-1-one, 1-(2,4-dihydroxyphenyl)-3-[4-[4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-hydroxyphenoxy]phenyl]propan-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-(4-(3-(2,4-dihydroxyphenyl)-3-oxopropyl)-2-hydroxyphenoxy)phenyl)propan-1-one, Q27135198, 623945-34-6 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dihydroxyphenyl)-3-[4-[4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-hydroxyphenoxy]phenyl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCIOEDQDLZEZRK-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -5.052 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.797 |
| Compound Name | Littorachalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.573354421052633 |
| Inchi | InChI=1S/C30H26O8/c31-20-6-10-23(27(35)16-20)25(33)12-3-18-1-8-22(9-2-18)38-30-14-5-19(15-29(30)37)4-13-26(34)24-11-7-21(32)17-28(24)36/h1-2,5-11,14-17,31-32,35-37H,3-4,12-13H2 |
| Smiles | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=C(C=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbena Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients