3084605 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 13 14 14 15 16 19 19 20 20 21 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 11 14 12 25 13 26 16 27 17 28 18 34 15 22 29 23 30 11 12 15 13 16 17 18 19 18 17 20 21 22 31 24 32 23 24 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6.358 4.5981 4.5981 2.866 2.866 8.1282 6.3465 8.9846 10.7205 5.4641 5.4641 4.5981 4.5981 7.2641 6.358 3.732 3.732 7.2641 8.1282 8.1244 8.9962 8.9884 9.8564 9.8602 3.732 3.732 2 2 9.8487 11.5884 7.5862 8.9985 10.3984 8.1258 4.042 3.1951 3.422 3.422 3.1951 4.042 1.69 1.4631 2.31 2.31 1.4631 1.69 9.5366 10.3844 10.1607 11.8964 12.1266 11.2805 -0.2693 2.7654 -1.2346 1.7654 -0.2346 1.7896 2.8 -2.7621 -1.7688 1.2654 0.2654 1.7654 -0.2346 0.2446 1.8001 1.2654 0.2654 1.2862 -0.2587 -1.2587 0.2379 -1.7621 -1.2654 -0.2654 3.2654 -1.7346 1.2654 0.2654 -3.2654 -1.2721 -1.5667 0.8579 0.0425 2.4096 3.8023 3.5754 2.7285 -1.1977 -2.0446 -2.2715 1.8023 0.9554 0.7285 0.8023 0.5754 -0.2715 -3.8011 -3.5775 -2.7297 -1.8102 -0.9642 -0.734 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 10 11 12 13 14 15 16 19 19 20 21 22 23 11 14 11 12 15 13 16 17 18 18 17 20 21 22 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 636 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200020208002420000888014688C80D273684351A827962A5E0150AA907CAECBCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CCJBNIRSVUKABH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.12638228 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H22O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.12638228 30 0 0 0 0 0 0 0 1 -1