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Elongatin

PubChem CID: 14057021

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Compound Synonyms Elongatin, 58084-80-3, 5-hydroxy-7-(4-hydroxy-2,5-dimethoxyphenyl)-2,2-dimethylpyrano(3,2-g)chromen-6-one, 5-hydroxy-7-(4-hydroxy-2,5-dimethoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one, SCHEMBL786289, LMPK12050312, DB-296134, 5-Hydroxy-7-(4-hydroxy-2,5-dimethoxyphenyl)-2,2-dimethyl-2h,6h-benzo[1,2-b:5,4-b']dipyran-6-one
Topological Polar Surface Area 94.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 699.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-hydroxy-7-(4-hydroxy-2,5-dimethoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Prediction Hob 1.0
Xlogp 3.9
Molecular Formula C22H20O7
Prediction Swissadme 0.0
Inchi Key SHCMKWXVHLOSIU-UHFFFAOYSA-N
Fcsp3 0.2272727272727272
Logs -3.434
Rotatable Bond Count 3.0
Logd 3.049
Compound Name Elongatin
Prediction Hob Swissadme 0.0
Exact Mass 396.121
Formal Charge 0.0
Monoisotopic Mass 396.121
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 396.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.460924862068966
Inchi InChI=1S/C22H20O7/c1-22(2)6-5-11-16(29-22)9-18-19(20(11)24)21(25)13(10-28-18)12-7-17(27-4)14(23)8-15(12)26-3/h5-10,23-24H,1-4H3
Smiles CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC(=C(C=C4OC)O)OC)C
Nring 4.0
Defined Bond Stereocenter Count 0.0