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Sophoranone

PubChem CID: 441767

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Compound Synonyms Sophoranone, 23057-55-8, (-)-Sophoranone, CHEBI:9199, (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, [S,(-)]-2,3-DIHYDRO-7-HYDROXY-2-[4-HYDROXY-3,5-BIS(3-METHYL-2-BUTENYL)PHENYL]-8-(3-METHYL-2-BUTENYL)-4H-1-BENZOPYRAN-4-ONE, DTXSID60331625, (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one, (2S)-7-Hydroxy-2-(4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one, (2S)-7-hydroxy-2-(4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, SCHEMBL3064706, CHEMBL3314594, DTXCID10282719, HY-N2529, LMPK12140034, AKOS040760716, FS-8139, FS177834, CS-0022800, C08719, Q27108307
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 752.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P19357
Iupac Name (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Xlogp 8.0
Molecular Formula C30H36O4
Prediction Swissadme 0.0
Inchi Key IORSRBKNYXPSDO-NDEPHWFRSA-N
Fcsp3 0.3666666666666666
Logs -3.998
Rotatable Bond Count 7.0
Logd 4.755
Compound Name Sophoranone
Prediction Hob Swissadme 0.0
Exact Mass 460.261
Formal Charge 0.0
Monoisotopic Mass 460.261
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 460.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -7.516083270588236
Inchi InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1
Smiles CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0