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Yakuchinone-A

PubChem CID: 133145

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Compound Synonyms yakuchinone A, Yakuchinone-A, 78954-23-1, 1-(4'-Hydroxy-3'-methoxyphenyl)-7-phenyl-3-heptanone, 1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptan-3-one, 3-Heptanone, 1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-, 2X58Y9JC7L, UNII-2X58Y9JC7L, CHEMBL4545194, CHEBI:66033, DTXSID50229406, 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3-heptanone, 1-[4-hydroxy-3-methoxyphenyl]-7-phenyl-3-heptanone, SCHEMBL3677507, DTXCID30151897, EX-A6680, BDBM50608777, AKOS028111033, DA-59206, HY-123386, CS-0082599, C20211, G81060, Q27134537, 1-(4-hydroxy-3-methoxy-phenyl)-7-phenyl-heptan-3-one
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 336.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptan-3-one
Prediction Hob 0.0
Xlogp 3.6
Molecular Formula C20H24O3
Prediction Swissadme 0.0
Inchi Key TXELARZTKDBEKS-UHFFFAOYSA-N
Fcsp3 0.35
Logs -4.017
Rotatable Bond Count 9.0
Logd 3.494
Compound Name Yakuchinone-A
Prediction Hob Swissadme 0.0
Exact Mass 312.173
Formal Charge 0.0
Monoisotopic Mass 312.173
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 312.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.026022756521738
Inchi InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3
Smiles COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O
Nring 2.0
Defined Bond Stereocenter Count 0.0