2,2',4'-Trihydroxy-6'-Methoxy-3',5'-Dimethylchalcone
PubChem CID: 11771403
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| Compound Synonyms | CHEBI:66265, 2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone, CHEMBL509947, (2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one, (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one, SCHEMBL664090, BDBM50482871, (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethyl-phenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one, Q27134808 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B4URF0 |
| Iupac Name | (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPWBEELZNSXNME-CMDGGOBGSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.685 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.615 |
| Compound Name | 2,2',4'-Trihydroxy-6'-Methoxy-3',5'-Dimethylchalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.355376356521739 |
| Inchi | InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+ |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2O)OC)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psorothamnus Polydenius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all