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(2S)-5,7,2',4'-Tetrahydroxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone

PubChem CID: 10251761

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Compound Synonyms AChE-IN-17, CHEMBL3085398, 460345-17-9, (2S)-5,7,2',4'-Tetrahydroxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone, DTXSID501119609, BDBM50565698, HY-N10384, LMPK12140493, DA-60752, CS-0498886, (2S)-2-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 2-(S)-5a(2)-(1a(2)a(2)a(2),1a(2)a(2)a(2)-Dimethylallyl)-8-(3a(2)a(2),3a(2)a(2)-dimethylallyl)-2a(2),4a(2),5,7-tetrahydroxyflavanone
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 696.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a., P22303
Iupac Name (2S)-2-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Prediction Hob 1.0
Target Id NPT204
Xlogp 5.9
Molecular Formula C25H28O6
Prediction Swissadme 0.0
Inchi Key PCNCQAWYRGWMFH-QFIPXVFZSA-N
Fcsp3 0.32
Logs -3.304
Rotatable Bond Count 5.0
Logd 3.79
Compound Name (2S)-5,7,2',4'-Tetrahydroxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone
Prediction Hob Swissadme 0.0
Exact Mass 424.189
Formal Charge 0.0
Monoisotopic Mass 424.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 424.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -6.151608212903226
Inchi InChI=1S/C25H28O6/c1-6-25(4,5)16-9-15(18(27)10-19(16)28)22-12-21(30)23-20(29)11-17(26)14(24(23)31-22)8-7-13(2)3/h6-7,9-11,22,26-29H,1,8,12H2,2-5H3/t22-/m0/s1
Smiles CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3O)O)C(C)(C)C=C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0