46226584 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 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 21 22 22 24 25 25 27 27 28 28 29 29 30 30 31 31 15 16 16 18 12 41 13 42 14 43 21 25 19 45 23 46 26 49 24 32 52 13 14 33 15 34 16 35 17 36 37 38 39 40 19 20 21 23 44 22 23 24 26 26 27 28 29 30 47 31 48 32 50 32 51 1 1 1 1 1 1 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 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 12 3 14 13 33 2 1 13 4 15 12 34 2 1 14 5 16 12 35 2 1 15 1 17 13 36 2 1 16 1 2 14 37 3 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 4.269 6.001 4.269 2.5369 6.001 7.757 7.771 4.2548 6.9006 5.1647 11.2326 4.269 3.403 5.135 3.403 5.135 2.5369 6.001 6.9011 5.101 6.8891 6.025 5.113 6.0288 7.7609 6.8968 8.6288 8.6327 9.4929 9.5006 10.3608 10.3647 3.732 3.403 5.135 3.403 5.672 2.8469 2 2.2269 3.732 2 6.001 4.5617 7.7757 3.7132 8.0969 9.4905 6.3649 9.503 10.8966 11.235 -1.6796 -1.6796 -4.6796 -3.6796 -3.6796 1.3829 -0.6486 1.3996 3.8863 2.893 4.3696 -3.6796 -3.1796 -3.1796 -2.1796 -2.1796 -1.6796 -0.6796 -0.1553 -0.1553 0.8863 1.3896 0.8863 2.3896 2.3829 2.8863 2.8796 3.8796 2.3763 4.3762 2.8729 3.8729 -3.9896 -3.7996 -3.7996 -1.5596 -2.4896 -1.1426 -1.3696 -2.2165 -4.9896 -3.3696 -4.2996 -0.4611 -1.2686 1.0979 4.1916 1.7563 4.1983 4.9962 2.5608 4.9896 8 8 6 5 6 6 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 12 13 14 15 16 18 18 19 20 21 22 22 24 25 27 27 28 29 30 31 21 25 3 4 5 17 2 19 20 21 23 22 23 24 26 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 733 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000346081000000000000814000001A00000800000C14B09803320E800006008802A05200020208002420000888014688C81D373686351AA27963A5E0150FB907CAECBCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-hydroxyphenyl)-7-[(3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,8-tris(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CIAXXTSXVCLEJK-GPRRHACJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.10056145 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H20O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 186 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.10056145 32 5 4 1 0 0 0 0 1 -1