44256621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 27 29 29 30 30 14 15 15 17 11 39 12 40 13 41 16 42 18 21 23 50 28 51 31 52 12 13 32 14 33 15 34 16 35 36 37 38 18 19 22 20 43 21 23 24 25 26 27 28 44 29 45 30 46 28 47 31 48 31 49 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 11 3 12 13 32 3 1 12 4 11 14 33 1 1 13 5 11 15 34 3 1 14 1 12 16 35 3 1 15 1 13 2 36 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 5.135 6.8671 5.135 3.403 6.8671 2.5369 7.7331 4.2308 5.9889 11.1972 5.135 4.269 6.001 4.269 6.001 3.403 6.8671 7.7331 6.001 6.001 6.8671 8.5991 5.091 6.8831 9.4651 8.5991 5.083 5.9851 10.3312 9.4651 10.3312 4.5981 4.269 6.001 4.269 6.001 3.8015 3.0044 4.5981 3.403 6.8671 2 5.4641 7.4236 9.4651 8.0622 4.5449 10.8681 9.4651 3.6904 5.4532 11.7341 -1.2857 -1.2857 -4.2857 -3.2857 -3.2857 -1.7857 1.2143 1.2112 4.2836 -1.7857 -3.2857 -2.7857 -2.7857 -1.7857 -1.7857 -1.2857 -0.2857 0.2143 0.2143 1.2143 1.7143 -0.2857 1.7212 2.7558 0.2143 -1.2857 2.7628 3.2836 -0.2857 -1.7857 -1.2857 -3.5957 -3.4057 -3.4057 -1.1657 -1.1657 -0.8107 -0.8107 -4.5957 -3.9057 -3.9057 -1.4757 -0.0957 3.0596 0.8343 -1.5957 3.0707 0.0243 -2.4057 1.515 4.5957 -1.4757 8 8 3 6 3 3 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 12 13 14 15 17 17 19 20 20 21 22 22 23 24 25 26 27 29 30 18 21 3 4 5 16 2 18 19 20 21 23 24 25 26 27 28 29 30 28 31 31 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 585 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C0000000000000000000000000000000000000034688100000000000091F400001A00000800000C14B09803300EC00006408802A05200020208002420000888014688C81D373686351EA27962A5E0150FB987CAECECCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,5<I>S</I>)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromenylium-3-yl]oxy-oxane-3,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16?,17-,18?,19?,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ABVCUBUIXWJYSE-LYSKGYAKSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.11347186 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21O10+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4C(C([C@@H](C(O4)CO)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 161 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.11347186 31 5 2 3 0 0 0 0 1 -1