Angoletin
PubChem CID: 131162
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Angoletin, 76444-55-8, 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one, ON-III compound, 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethyldihydrochalcone, DTXSID00227255, 1-Propanone, 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-, CHEMBL452234, MEGxp0_001393, ACon1_001290, DTXCID00149746, CHEBI:139441, LMPK12120491, NCGC00180663-01, BRD-K04355583-001-01-2 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HBRYKWADRULLHU-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.193 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.008 |
| Compound Name | Angoletin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.321031163636364 |
| Inchi | InChI=1S/C18H20O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3 |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)CCC2=CC=CC=C2)OC)C)O |
| Nring | 2.0 |
| 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