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Eschweilenol C

PubChem CID: 10026656

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Compound Synonyms ESCHWEILENOL C, 211371-02-7, 6,7,14-trihydroxy-13-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione, 4-(alpha-Rhamnopyranosyl)ellagic acid, 6,7,14-trihydroxy-13-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione, Ellagic acid deoxyhexoside, CHEMBL516559, CHEBI:167701, BDBM50478560, HY-N12352, AKOS040735356, FS-8438, DA-53002, CS-0898876, 6,7,14-trihydroxy-13-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0?,(1)?.0(1)(1),(1)?]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Topological Polar Surface Area 192.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 776.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id Q9YQ12
Iupac Name 6,7,14-trihydroxy-13-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Prediction Hob 0.0
Xlogp -0.2
Molecular Formula C20H16O12
Prediction Swissadme 0.0
Inchi Key NLOYJHDXNPMFKW-RGYXEVLJSA-N
Fcsp3 0.3
Logs -4.539
Rotatable Bond Count 2.0
Logd 0.005
Compound Name Eschweilenol C
Prediction Hob Swissadme 0.0
Exact Mass 448.064
Formal Charge 0.0
Monoisotopic Mass 448.064
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 448.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -4.1491832
Inchi InChI=1S/C20H16O12/c1-4-11(22)14(25)15(26)20(29-4)30-8-3-6-10-9-5(18(27)32-17(10)13(8)24)2-7(21)12(23)16(9)31-19(6)28/h2-4,11,14-15,20-26H,1H3/t4-,11-,14+,15+,20-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0