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Phelligridin I

PubChem CID: 54689623

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Compound Synonyms PHELLIGRIDIN I, CHEMBL221760, 3-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione, 3-((E)-2-(2-(6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxy-2-oxopyran-3-yl)-4,5-dihydroxyphenyl)ethenyl)-8,9-dihydroxypyrano(4,3-c)isochromene-1,6-dione, CHEBI:209384, BDBM50204574, 8,9-dihydroxy-3-{6,7-dihydroxy-4-(hispidin-3-yl)styryl}pyrano[4,3-c]isochromen-4-one, 3-((1E,17E)-2-(6-((E)-3,4-dihydroxystyryl)-4-hydroxy-2-oxo-2H-pyran-3-yl)-4,5-dihydroxystyryl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione, 935684-28-9
Topological Polar Surface Area 221.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1470.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P18031, n.a.
Iupac Name 3-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
Prediction Hob 0.0
Target Id NPT178
Xlogp 3.9
Molecular Formula C33H20O13
Prediction Swissadme 0.0
Inchi Key ZNLSHKJBXWCRKW-CLLRDSTBSA-N
Fcsp3 0.0
Logs -4.277
Rotatable Bond Count 5.0
Logd 1.866
Compound Name Phelligridin I
Prediction Hob Swissadme 0.0
Exact Mass 624.09
Formal Charge 0.0
Monoisotopic Mass 624.09
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 624.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Esol -4.117244608695654
Inchi InChI=1S/C33H20O13/c34-21-6-2-14(7-22(21)35)1-4-16-9-27(40)29(32(42)44-16)18-11-24(37)23(36)8-15(18)3-5-17-10-28-30(33(43)45-17)19-12-25(38)26(39)13-20(19)31(41)46-28/h1-13,34-40H/b4-1+,5-3+
Smiles C1=CC(=C(C=C1/C=C/C2=CC(=C(C(=O)O2)C3=CC(=C(C=C3/C=C/C4=CC5=C(C6=CC(=C(C=C6C(=O)O5)O)O)C(=O)O4)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 2.0