5280682 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 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 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 8 8 9 9 10 11 12 12 14 15 15 16 17 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 9 10 11 23 16 24 14 31 13 22 25 20 35 10 13 14 11 12 15 13 18 19 17 16 26 17 27 20 28 21 29 22 22 30 32 33 34 36 37 38 39 40 41 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 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 6.3981 8.1301 2.868 4.6497 6.3981 10.7282 8.9962 5.532 7.2641 5.532 7.2641 8.1301 6.3981 4.6381 4.6381 3.732 3.732 8.1301 8.9962 8.9962 9.8622 9.8622 8.1301 2 11.5942 4.6453 3.1963 7.5932 8.9962 10.3991 4.1164 8.7501 8.1301 7.5101 8.4592 2.3079 1.4619 1.6921 11.9042 12.1312 11.2842 -0.2704 1.7296 -0.2945 2.7642 2.7296 -1.7704 -2.7704 1.2296 0.2296 0.2296 1.2296 -0.2704 1.7296 1.7643 -0.3051 0.2088 1.2504 -1.2704 0.2296 -1.7704 -0.2704 -1.2704 2.7296 0.2021 -1.2704 -0.925 1.5625 -1.5804 0.8496 0.0396 3.0804 2.7296 3.3496 2.7296 -3.0804 0.7402 0.51 -0.336 -1.8073 -0.9604 -0.7335 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 8 9 10 11 12 12 14 15 16 18 19 20 21 9 10 10 13 14 11 15 13 18 19 17 16 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200020208002420000888014688C80D273686351E827963A5E0150BB907C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,7-dimethoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,7-dimethoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,7-dimethoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPCRYSMUMBNTCK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.08960285 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.3 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(C=C(C=C3O2)OC)O)OC)O 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(C=C(C=C3O2)OC)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.08960285 25 0 0 0 0 0 0 0 1 -1