2,3,4,2',4',6'-Hexamethoxychalcone
PubChem CID: 10862032
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| Compound Synonyms | 2,3,4,2',4',6'-Hexamethoxychalcone, (E)-3-(2,3,4-trimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one, CHEMBL595815, CHEBI:185838, LMPK12120287, 639087-94-8 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2,3,4-trimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUGJWTLKPPWJAI-VQHVLOKHSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.981 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.038 |
| Compound Name | 2,3,4,2',4',6'-Hexamethoxychalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.188922057142857 |
| Inchi | InChI=1S/C21H24O7/c1-23-14-11-17(25-3)19(18(12-14)26-4)15(22)9-7-13-8-10-16(24-2)21(28-6)20(13)27-5/h7-12H,1-6H3/b9-7+ |
| Smiles | COC1=C(C(=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Neesiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all