1-Propanone, 1-(2,4-dihydroxy-3-((2-hydroxyphenyl)methyl)-6-methoxy-5-methylphenyl)-3-phenyl-
PubChem CID: 158308
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| Compound Synonyms | anguvetin, 1-Propanone, 1-(2,4-dihydroxy-3-((2-hydroxyphenyl)methyl)-6-methoxy-5-methylphenyl)-3-phenyl-, 83109-27-7, CHEMBL452756, DTXSID70232174, LMPK12120470 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxy-5-methylphenyl]-3-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C24H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJLNIEILVUYJPG-UHFFFAOYSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -4.503 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.45 |
| Compound Name | 1-Propanone, 1-(2,4-dihydroxy-3-((2-hydroxyphenyl)methyl)-6-methoxy-5-methylphenyl)-3-phenyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.571706544827587 |
| Inchi | InChI=1S/C24H24O5/c1-15-22(27)18(14-17-10-6-7-11-19(17)25)23(28)21(24(15)29-2)20(26)13-12-16-8-4-3-5-9-16/h3-11,25,27-28H,12-14H2,1-2H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anabasis Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pentanema Indicum (Plant) Rel Props:Source_db:npass_chem_all