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Helichrysoside

PubChem CID: 5317991

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Compound Synonyms Helichrysoside, [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, 56343-26-1, CHEMBL437553, AKOS040763181, quercetin 3-O-(6'-O-p-coumaroyl)-glucoside
Topological Polar Surface Area 233.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id O42713
Iupac Name [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp 2.1
Molecular Formula C30H26O14
Prediction Swissadme 0.0
Inchi Key NBAZENYUDPJQIH-DVQXAVRRSA-N
Fcsp3 0.2
Logs -2.857
Rotatable Bond Count 8.0
Logd 0.784
Compound Name Helichrysoside
Prediction Hob Swissadme 0.0
Exact Mass 610.132
Formal Charge 0.0
Monoisotopic Mass 610.132
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 610.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -4.431148800000003
Inchi InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26+,27-,30+/m1/s1
Smiles C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0