46238888 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 20 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 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 20 20 21 21 22 23 24 25 26 26 27 27 28 28 29 29 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 16 24 17 25 22 56 23 57 18 19 30 58 31 59 40 60 41 61 16 18 22 17 19 23 18 20 24 19 21 25 26 27 32 34 33 35 28 29 42 43 30 44 31 45 30 46 31 47 36 48 37 49 38 50 39 51 40 52 41 53 40 54 41 55 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 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 53 54 55 56 57 58 59 60 61 0 6.0538 6.0538 4.3054 4.3054 6.0538 6.0538 2.5236 2.5236 10.3839 10.3839 5.1878 5.1878 6.9198 6.9198 5.1878 5.1878 6.0538 6.0538 7.7858 7.7858 4.2938 4.2938 6.9198 6.9198 4.2938 4.2938 3.3877 3.3878 3.3877 3.3878 8.6519 8.6519 7.7858 7.7858 9.5179 9.5179 8.6519 8.6519 9.5179 9.5179 7.4567 7.4567 4.301 4.301 2.852 2.852 8.6519 8.6519 7.2489 7.2489 10.0548 10.0548 8.6519 8.6519 3.7721 3.7721 2.526 2.526 10.9208 10.9208 5.5317 7.4482 0.6546 10.4828 3.6892 10.4482 3.6546 7.424 0.6305 10.9482 4.1546 8.9482 2.1546 8.9482 2.1546 7.9482 1.1546 9.4482 2.6546 9.4482 2.6546 9.4828 2.6893 7.9482 1.1546 7.4135 0.62 8.969 2.1754 7.9274 1.1338 8.9482 2.1546 10.4482 3.6546 9.4482 2.6546 10.9482 4.1546 10.4482 3.6546 7.6382 0.8446 6.7935 0 9.281 2.4875 8.3282 1.5346 10.7582 3.9646 9.1382 2.3446 11.5682 4.7746 10.7989 4.0054 6.804 0.0105 10.6382 3.8446 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 2 2 3 3 12 12 12 13 13 13 14 14 15 15 16 17 20 20 21 21 22 23 26 27 28 29 32 33 34 35 36 37 38 39 16 24 17 25 16 18 22 17 19 23 18 24 19 25 26 27 32 34 33 35 28 29 30 31 30 31 36 37 38 39 40 41 40 41 2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C000000080000000000000000000000000000003060C1820000000000815400001A00000800000C04A098023006800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C15H10O5.Ca/c2*16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;/h2*1-7,16-18H;/q;;+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MSOOTFCQFVNKDZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.0682377 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H20CaO10+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 174 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.0682377 41 0 0 0 0 0 0 0 3 -1