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Camelliquercetiside A

PubChem CID: 57401809

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Compound Synonyms Camelliquercetiside A, ((2S,3R,4S,5R,6R)-6-(((2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxymethyl)-2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-5-hydroxy-4-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL1957046, NCGC00385765-01![(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Topological Polar Surface Area 430.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 1940.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp -2.1
Molecular Formula C47H54O27
Prediction Swissadme 0.0
Inchi Key YDPDTPHAIHAETR-RJHHWURMSA-N
Fcsp3 0.4893617021276595
Logs -3.558
Rotatable Bond Count 15.0
Logd -0.14
Compound Name Camelliquercetiside A
Prediction Hob Swissadme 0.0
Exact Mass 1050.29
Formal Charge 0.0
Monoisotopic Mass 1050.29
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1050.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 1.0
Esol -3.897316400000006
Inchi InChI=1S/C47H54O27/c1-16-30(56)40(72-46-37(63)35(61)32(58)26(13-48)69-46)38(64)45(67-16)66-15-27-33(59)41(73-44-36(62)31(57)24(54)14-65-44)43(71-28(55)9-4-17-2-6-19(49)7-3-17)47(70-27)74-42-34(60)29-23(53)11-20(50)12-25(29)68-39(42)18-5-8-21(51)22(52)10-18/h2-12,16,24,26-27,30-33,35-38,40-41,43-54,56-59,61-64H,13-15H2,1H3/b9-4+/t16-,24-,26+,27+,30-,31-,32+,33+,35-,36+,37+,38+,40+,41-,43+,44-,45+,46-,47-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)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)OC(=O)/C=C/C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 1.0

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