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Methylenebissantin

PubChem CID: 56835122

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Compound Synonyms METHYLENEBISSANTIN, CHEMBL1933858, 8-((5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl)methyl)-5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one, 8-[[5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one, BDBM50360385
Topological Polar Surface Area 189.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 51.0
Isotope Atom Count 0.0
Molecular Complexity 1220.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q965D5
Iupac Name 8-[[5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Prediction Hob 0.0
Xlogp 6.3
Molecular Formula C37H32O14
Prediction Swissadme 0.0
Inchi Key PCEQWQQXZCRNCK-UHFFFAOYSA-N
Fcsp3 0.1891891891891892
Logs -3.696
Rotatable Bond Count 10.0
Logd 2.435
Compound Name Methylenebissantin
Prediction Hob Swissadme 0.0
Exact Mass 700.179
Formal Charge 0.0
Monoisotopic Mass 700.179
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 700.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -7.220237525490199
Inchi InChI=1S/C37H32O14/c1-44-18-11-7-16(8-12-18)30-36(48-5)28(42)22-26(40)34(46-3)24(38)20(32(22)50-30)15-21-25(39)35(47-4)27(41)23-29(43)37(49-6)31(51-33(21)23)17-9-13-19(45-2)14-10-17/h7-14,38-41H,15H2,1-6H3
Smiles COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3O)OC)O)CC4=C(C(=C(C5=C4OC(=C(C5=O)OC)C6=CC=C(C=C6)OC)O)OC)O)OC
Nring 6.0
Defined Bond Stereocenter Count 0.0