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(2S)-6-(Gamma,Gamma-Dimethylallyl)-5-Hydroxy-3',4'-Dimethoxy-6'',6''-Dimethylpyran(2'',3'':7,8)Flavanone

PubChem CID: 44559036

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Compound Synonyms CHEBI:65680, CHEMBL455606, (2S)-6-(gamma,gamma-dimethylallyl)-5-hydroxy-3',4'-dimethoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone, (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one, (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano(2,3-f)chromen-4-one, (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano(2,3-h)chromen-4-one, (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one, (2S)-6-(Gamma,Gamma-Dimethylallyl)-5-Hydroxy-3',4'-Dimethoxy-6'',6''-Dimethylpyran(2'',3'':7,8)Flavanone, BDBM50241687, Q27134163, (2S)-6-(gamma,gamma-dimethylallyl)-5-hydroxy-3'',4''-dimethoxy-6'''',6''''-dimethylpyran[2'''',3'''':7,8]flavanone
Topological Polar Surface Area 74.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 769.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P11926, n.a.
Iupac Name (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
Prediction Hob 1.0
Target Id NPT2680
Xlogp 5.9
Molecular Formula C27H30O6
Prediction Swissadme 0.0
Inchi Key FUBFEZXQVKEAMQ-NRFANRHFSA-N
Fcsp3 0.3703703703703703
Logs -3.463
Rotatable Bond Count 5.0
Logd 4.433
Compound Name (2S)-6-(Gamma,Gamma-Dimethylallyl)-5-Hydroxy-3',4'-Dimethoxy-6'',6''-Dimethylpyran(2'',3'':7,8)Flavanone
Prediction Hob Swissadme 0.0
Exact Mass 450.204
Formal Charge 0.0
Monoisotopic Mass 450.204
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 450.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -6.28308310909091
Inchi InChI=1S/C27H30O6/c1-15(2)7-9-17-24(29)23-19(28)14-21(16-8-10-20(30-5)22(13-16)31-6)32-26(23)18-11-12-27(3,4)33-25(17)18/h7-8,10-13,21,29H,9,14H2,1-6H3/t21-/m0/s1
Smiles CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)OC)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0