68994443 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 8 8 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 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 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 20 20 20 21 22 23 23 24 24 25 26 27 28 29 29 30 31 31 32 32 33 33 34 35 36 37 37 39 39 40 40 41 41 42 42 43 15 16 22 24 19 54 21 57 18 26 59 28 60 25 34 61 36 62 38 63 64 65 66 67 15 18 21 23 17 19 31 32 19 22 25 28 27 33 26 44 29 30 30 27 45 35 39 40 46 36 47 37 48 34 49 35 50 38 38 51 41 52 42 53 43 55 43 56 58 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 7.1606 7.5936 8.8927 5.4122 7.1606 3.6305 5.8452 7.5936 4.0635 9.7587 11.4908 14.5831 0.5369 6.2946 6.2946 8.0266 8.8927 7.1606 8.0266 6.7276 5.4007 6.7276 5.4007 8.4597 7.5936 4.4946 4.4946 5.8337 9.3257 8.4597 8.8927 9.7587 5.8337 4.9276 4.9276 9.7587 10.6247 10.6247 9.3257 10.1917 10.1917 11.0577 11.0577 5.4078 3.9588 8.9966 8.3557 9.7587 5.8408 4.3919 11.1617 8.7888 10.1917 8.8927 10.1917 11.5947 4.8789 11.5947 3.0924 5.3119 3.5254 9.2218 12.0277 15.1201 14.0462 1.0739 0 2.81 10.2993 4.81 5.8446 5.81 2.7858 13.3339 13.2993 10.2751 0.31 1.31 6.5727 6.5727 4.31 3.31 3.31 2.81 4.81 4.31 11.7993 4.8447 10.7993 2.7753 10.7993 12.2993 3.2892 4.3308 12.3339 10.2993 11.7993 1.81 3.31 10.2646 10.7785 11.8201 1.31 2.81 1.81 9.2993 10.7993 8.7993 10.2993 9.2993 2.1554 4.6429 12.1093 1.5 3.93 9.6447 12.1322 3.12 8.9893 11.4193 5.43 8.1793 10.6093 6.1608 8.9893 3.0938 13.6501 10.5831 0 1.62 6.8827 6.8827 6.8827 6.8827 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 14 14 14 15 16 17 17 18 20 20 20 21 22 23 24 25 26 28 29 29 31 32 33 34 36 37 39 40 41 42 15 16 22 24 15 18 21 23 19 31 32 19 22 25 28 27 33 26 30 30 27 35 39 40 36 37 34 35 38 38 41 42 43 43 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 872 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C000000000000000000000000000000000000003060C1820000000000815400001A00000800000C048098003006800006008802A05200020208002420000888014688C80D273686351A827961A5E01509B907C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-2-phenyl-chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one;dihydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-2-phenyl-1-benzopyran-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyran-4-one;dihydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-2-phenylchromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dihydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-2-phenylchromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dihydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-bis(oxidanyl)-2-phenyl-chromen-4-one;2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one;dihydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-2-phenyl-chromone;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;dihydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H10O7.C15H10O4.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9;;/h1-5,16-19,21H;1-8,16-17H;2*1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XHAIJRLJDIXKOE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.12169082 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H24O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O.C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O.C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 196 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.12169082 43 0 0 0 0 0 0 0 4 -1