4,6'-Dihydroxy-2',3',4'-trimethoxychalcone
PubChem CID: 5357334
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| Compound Synonyms | 4,6'-Dihydroxy-2',3',4'-trimethoxychalcone, 59567-92-9, NSC75345, (E)-3-(4-hydroxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one, CHEMBL2208192, SCHEMBL25200411, SCHEMBL25206805, LMPK12120343, NSC-75345 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZHFFPDKHDLFKQ-RMKNXTFCSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.304 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.873 |
| Compound Name | 4,6'-Dihydroxy-2',3',4'-trimethoxychalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0292832 |
| Inchi | InChI=1S/C18H18O6/c1-22-15-10-14(21)16(18(24-3)17(15)23-2)13(20)9-6-11-4-7-12(19)8-5-11/h4-10,19,21H,1-3H3/b9-6+ |
| Smiles | COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all